5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C34H30N4O3 — CID 10143683

About 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10143683) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 10143683
• Molecular Formula: C34H30N4O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.23
• IUPAC Name: 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: COc1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1C
• InChI: InChI=1S/C34H30N4O3/c1-23-8-3-5-11-28(23)29-15-13-25(18-32(29)41-2)34(40)38-22-27-14-16-31(33(39)36-20-24-9-7-17-35-19-24)37(27)21-26-10-4-6-12-30(26)38/h3-19H,20-22H2,1-2H3,(H,36,39)
• InChIKey: DOWHQWRNHGKLLB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10143683) is 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1C.

What is the InChIKey of 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The InChIKey is DOWHQWRNHGKLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-23-8-3-5-11-28(23)29-15-13-25(18-32(29)41-2)34(40)38-22-27-14-16-31(33(39)36-20-24-9-7-17-35-19-24)37(27)21-26-10-4-6-12-30(26)38/h3-19H,20-22H2,1-2H3,(H,36,39).

What are the key properties of 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10143683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).