4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-

Base Information

Chemical Name:4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-
CAS No.:179024-48-7
Molecular Formula:C24H20 N4 O2
Molecular Weight:396.448
Hs Code.:
UNII:Y4O6325SYW
DSSTox Substance ID:DTXSID0047248
Nikkaji Number:J1.234.589E
Wikidata:Q27294257
ChEMBL ID:CHEMBL111925
Mol file:179024-48-7.mol

Synonyms:CI-1018;Y4O6325SYW;PD-168787;179024-48-7;UNII-Y4O6325SYW;CHEMBL111925;DTXSID0047248;(+)-CI-1018;CI-1018, (+)-;4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-;4-Pyridinecarboxamide, N-(3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-, (R)-;N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide;N-[(R)-9-METHYL-4-OXO-1-PHENYL-3,4,6,7-TETRAHYDRO[1,4]DIAZEPINO[6,7,1-HI]INDOL-3-YL]ISONICOTINAMIDE;D00DBE;SCHEMBL185627;DTXCID8027248;KYFWUBJMTHVBIF-QFIPXVFZSA-N;Tox21_300203;BDBM50217550;NCGC00247925-01;NCGC00254191-01;Q27294257

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-

Chemical Property:

PSA：74.66000
LogP:2.77770
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:396.15862589
Heavy Atom Count:30
Complexity:695

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=CC2=C3C(=C1)C(=NC(C(=O)N3CC2)NC(=O)C4=CC=NC=C4)C5=CC=CC=C5
Isomeric SMILES:CC1=CC2=C3C(=C1)C(=N[C@H](C(=O)N3CC2)NC(=O)C4=CC=NC=C4)C5=CC=CC=C5

Technology Process of 4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-

There total 8 articles about 4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)- 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: 83.0%

: 39178-35-3
isonicotinoyl chloride hydrochloride

: 179024-54-5
3-amino-9-methyl-1-phenyl-6,7-dihydro-3H-[1,4]diazepino[6,7,1-hi]indol-4-one

: 179024-48-7
N-[(3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo[3,2,1-jk][1,4]benzodiazepin-3-yl]-4-pyridinecarboxamide

Guidance literature:: With pyridine; at 0 - 20 ℃;
DOI:10.1021/jm000315p

Reference yield:

: 179024-52-3
9-methyl-1-phenyl-6,7-dihydro-3H-[1,4]diazepino[6,7,1-hi]indol-4-one

: 179024-48-7
N-[(3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo[3,2,1-jk][1,4]benzodiazepin-3-yl]-4-pyridinecarboxamide

Guidance literature:: Multi-step reaction with 4 steps

1.1: potassium tert-butylate / tetrahydrofuran; toluene / 30 h / -5 - 0 °C

1.2: 70 percent / isoamyl nitrite / tetrahydrofuran; toluene / 0.5 h / 0 °C

2.1: 68 percent / H₂ / 5percent Ru/C / methanol / 2 h / 80 °C / 6000.6 Torr

3.1: N-acetyl-D-phenylalanine / ethyl acetate / Heating

3.2: 91 percent / 1 N NaOH / ethyl acetate; H₂O / 0 °C

4.1: 83 percent / pyridine / 0 - 20 °C

With pyridine; (R)-N-acetylphenylalanin; potassium tert-butylate; hydrogen; 5percent Ru/C; In tetrahydrofuran; methanol; ethyl acetate; toluene;
DOI:10.1021/jm000315p

Reference yield:

: 179024-53-4
9-methyl-1-phenyl-6,7-dihydro[1,4]diazepino[6,7,1-hi]indole-3,4-dione 3-oxime

: 179024-48-7
N-[(3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo[3,2,1-jk][1,4]benzodiazepin-3-yl]-4-pyridinecarboxamide

Guidance literature:: Multi-step reaction with 3 steps

1.1: 68 percent / H₂ / 5percent Ru/C / methanol / 2 h / 80 °C / 6000.6 Torr

2.1: N-acetyl-D-phenylalanine / ethyl acetate / Heating

2.2: 91 percent / 1 N NaOH / ethyl acetate; H₂O / 0 °C

3.1: 83 percent / pyridine / 0 - 20 °C

With pyridine; (R)-N-acetylphenylalanin; hydrogen; 5percent Ru/C; In methanol; ethyl acetate;
DOI:10.1021/jm000315p