4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide

C35H38N6O5 — CID 162489081

About 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide (PubChem CID 162489081) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
• PubChem CID: 162489081
• Molecular Formula: C35H38N6O5
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.29
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4c[nH]c(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C35H38N6O5/c1-22-15-24(19-36-22)23-9-11-25(12-10-23)39-34(43)30-16-26(21-40(30)2)38-33(42)8-6-14-46-32-18-29-28(17-31(32)45-3)35(44)41-13-5-4-7-27(41)20-37-29/h9-12,15-21,27,36H,4-8,13-14H2,1-3H3,(H,38,42)(H,39,43)/t27-/m0/s1
• InChIKey: AVGXUIDHYHSFJY-MHZLTWQESA-N
• XLogP: 6.10
• TPSA: 130.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide (CID 162489081) is 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4c[nH]c(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCCN1C2=O.

What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide?

The InChIKey is AVGXUIDHYHSFJY-MHZLTWQESA-N. The full InChI is InChI=1S/C35H38N6O5/c1-22-15-24(19-36-22)23-9-11-25(12-10-23)39-34(43)30-16-26(21-40(30)2)38-33(42)8-6-14-46-32-18-29-28(17-31(32)45-3)35(44)41-13-5-4-7-27(41)20-37-29/h9-12,15-21,27,36H,4-8,13-14H2,1-3H3,(H,38,42)(H,39,43)/t27-/m0/s1.

What are the key properties of 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide?

4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide has a molecular weight of 622.73 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162489081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).