4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

C32H32N8O6 — CID 122502747

About 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (PubChem CID 122502747) has the molecular formula C32H32N8O6 and a molecular weight of 624.66 g/mol. Its IUPAC name is 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• PubChem CID: 122502747
• Molecular Formula: C32H32N8O6
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.24
• IUPAC Name: 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(N)=O)n3)n(C)c1)N=CC1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C32H32N8O6/c1-38-16-19(12-24(38)31(43)37-27-17-39(2)30(36-27)29(33)42)35-28(41)9-6-10-46-26-14-22-21(13-25(26)45-3)32(44)40-20(15-34-22)11-18-7-4-5-8-23(18)40/h4-5,7-8,12-17,20H,6,9-11H2,1-3H3,(H2,33,42)(H,35,41)(H,37,43)
• InChIKey: MLEGQMQNEQBJSB-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 175.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (CID 122502747) is 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cn(C)c(C(N)=O)n3)n(C)c1)N=CC1Cc3ccccc3N1C2=O.

What is the InChIKey of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The InChIKey is MLEGQMQNEQBJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O6/c1-38-16-19(12-24(38)31(43)37-27-17-39(2)30(36-27)29(33)42)35-28(41)9-6-10-46-26-14-22-21(13-25(26)45-3)32(44)40-20(15-34-22)11-18-7-4-5-8-23(18)40/h4-5,7-8,12-17,20H,6,9-11H2,1-3H3,(H2,33,42)(H,35,41)(H,37,43).

What are the key properties of 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide has a molecular weight of 624.66 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 122502747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).