12H-Isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester

Base Information

• Chemical Name: 12H-Isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester
• CAS No.: 23062-91-1
• Molecular Formula: C₂₃H₂₄N₂O₄
• Molecular Weight: 392.455
• UNII: A7U96364HK
• ChEMBL ID: CHEMBL59898
• DSSTox Substance ID: DTXSID20407355
• Pharos Ligand ID: PNNX5M3FDVCN
• Wikidata: Q7118741
• Wikipedia: PD-102,807
• Mol file: 23062-91-1.mol

Synonyms:PD 102807;23062-91-1;PD-102807;CHEMBL59898;PD-102,807;A7U96364HK;LSM-1888;12H-Isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester;3,6a,11,14-Tetrahydro-9-methoxy-2-methyl-(12H)-isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, ethyl ester;12H-Isoquino(1,2-b)pyrrolo(3,2-f)(1,3)benzoxazine-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester;ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate;Ethyl 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-12H-isoquino(1,2-b)pyrrolo(3,2-f)(1,3)benzoxazine-1-carboxylate;HMS3268M09;UNII-A7U96364HK;SCHEMBL5071655;CHEBI:91945;GTPL11498;DTXSID20407355;LSM1888;HMS3412B04;HMS3676B04;BDBM50071171;HB1509;AKOS024456739;MS-26562;PD102807;HY-107646;CS-0029049;L000465;SR-01000597510;J-014968;Q7118741;SR-01000597510-1;BRD-A89337244-001-01-1;3,6a,11,14-tetrahydro-9-methoxy-2-methyl-12h-isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid ethyl ester;9-Methoxy-2-methyl-11,12-dihydro-3H,6aH,13H-6-oxa-3,12a-diaza-benzo[a]cyclopenta[h]anthracene-1-carboxylic acid ethyl ester;ethyl 17-methoxy-6-methyl-12-oxa-1, 7-diazapentacyclo[11.8.0.03, 11.04, 8.014, 19]henicosa-3(11), 4(8), 5, 9, 14(19), 15, 17-heptaene-5-carboxylate;Ethyl 9-methoxy-2-methyl-6a,11,12,14-tetrahydro-3H-indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoline-1-carboxylate;Ethyl9-methoxy-2-methyl-6a,11,12,14-tetrahydro-3H-indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoline-1-carboxylate

Chemical Property of 12H-Isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester

Chemical Property:

• Boiling Point: 586oC at 760 mmHg
• Flash Point: 308.2oC
• PSA: 63.79000
• Density: 1.34g/cm3
• LogP: 4.04880
• Storage Temp.: Store at RT
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 392.17360725
• Heavy Atom Count: 29
• Complexity: 616

Purity/Quality:

99% ^*data from raw suppliers

PD 102807 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C
• Uses: PD 102807 is a selective mAChR M4 antagonist.

Technology Process of 12H-Isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester

There total 8 articles about 12H-Isoquino[1,2-b]pyrrolo[3,2-f][1,3]benzoxazine-1-carboxylic acid, 3,6a,11,14-tetrahydro-9-methoxy-2-methyl-, ethyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 6.0%

ethyl 5-hydroxy-4-((6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-2-methyl-1H-indole-3-carboxylate → PD 102807 (23062-91-1)

Guidance literature:

With iodine; potassium acetate; In ethanol; for 0.5h; Reflux;

Reference yield:

ethyl 5-hydroxy-2-methylindole-3-carboxylate (7598-91-6) → PD 102807 (23062-91-1)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol

2: dioxane / Heating

In 1,4-dioxane; methanol;

DOI:10.1016/S0960-894X(98)00351-5

Reference yield:

N-[2-(3-methoxy-phenyl)-ethyl]-formamide (110339-54-3) → PD 102807 (23062-91-1)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃ / 1,2,3,4-tetrahydro-naphthalene

2: dioxane / Heating

With trichlorophosphate; In 1,4-dioxane; tetralin;

DOI:10.1016/S0960-894X(98)00351-5

upstream raw materials:

6-Methoxy-3,4-dihydroisoquinoline

4-dimethylaminomethyl-5-hydroxy-2-methyl-indole-3-carboxylic acid ethyl ester

ethyl 5-hydroxy-2-methylindole-3-carboxylate

N-[2-(3-methoxy-phenyl)-ethyl]-formamide