N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide

Base Information

• Chemical Name: N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide
• CAS No.: 273203-30-8
• Molecular Formula: C29H29 N3 O2
• Molecular Weight: 451.57
• DSSTox Substance ID: DTXSID301106303
• Nikkaji Number: J1.152.905D
• Wikidata: Q27088671
• Pharos Ligand ID: X24713WF9VWN
• ChEMBL ID: CHEMBL65280

Synonyms:N-(4-(8-cyano-1,3a,4,9b-tetrahydro-3H-benzopyrano(3,4-c)pyrrol-2-yl)butyl)(4-phenyl)benzamide;S 33084;S-33084;S33084

Chemical Property of N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide

Chemical Property:

• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 451.22597718
• Heavy Atom Count: 34
• Complexity: 718

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): A poison.
• Hazard Codes: A poison.

MSDS Files:

Useful:

• Canonical SMILES: C1C2COC3=C(C2CN1CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C=C(C=C3)C#N
• Isomeric SMILES: C1[C@@H]2COC3=C([C@H]2CN1CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C=C(C=C3)C#N

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