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

C37H39N5O4 — CID 159644366

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

4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide (PubChem CID 159644366) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide
• PubChem CID: 159644366
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: 4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide
• SMILES: Cc1cc2c(cc1OCCCC(=O)Nc1ccc(C(=O)Nc3ccc(-c4cc(C)n(C)c4)cc3)cc1)N=C[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C37H39N5O4/c1-24-19-32-33(38-22-31-7-4-5-17-42(31)37(32)45)21-34(24)46-18-6-8-35(43)39-29-15-11-27(12-16-29)36(44)40-30-13-9-26(10-14-30)28-20-25(2)41(3)23-28/h9-16,19-23,31H,4-8,17-18H2,1-3H3,(H,39,43)(H,40,44)/t31-/m0/s1
• InChIKey: FMJPYEPPFSWMER-HKBQPEDESA-N
• XLogP: 7.07
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide?

The IUPAC name of 4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide (CID 159644366) is 4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide.

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

The canonical SMILES for 4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide is Cc1cc2c(cc1OCCCC(=O)Nc1ccc(C(=O)Nc3ccc(-c4cc(C)n(C)c4)cc3)cc1)N=C[C@@H]1CCCCN1C2=O.

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

The InChIKey is FMJPYEPPFSWMER-HKBQPEDESA-N. The full InChI is InChI=1S/C37H39N5O4/c1-24-19-32-33(38-22-31-7-4-5-17-42(31)37(32)45)21-34(24)46-18-6-8-35(43)39-29-15-11-27(12-16-29)36(44)40-30-13-9-26(10-14-30)28-20-25(2)41(3)23-28/h9-16,19-23,31H,4-8,17-18H2,1-3H3,(H,39,43)(H,40,44)/t31-/m0/s1.

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

4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide has a molecular weight of 617.75 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide is sourced from PubChem (CID 159644366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).