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

C33H28N4O3 — CID 10279968

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

5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10279968) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 10279968
• Molecular Formula: C33H28N4O3
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.22
• IUPAC Name: 5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: COc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)cc1
• InChI: InChI=1S/C33H28N4O3/c1-40-31-11-5-3-9-28(31)24-12-14-25(15-13-24)33(39)37-22-27-16-17-30(32(38)35-20-23-7-6-18-34-19-23)36(27)21-26-8-2-4-10-29(26)37/h2-19H,20-22H2,1H3,(H,35,38)
• InChIKey: MDUVRVVQNZTWGZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10279968) is 5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

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

The canonical SMILES for 5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)cc1.

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

The InChIKey is MDUVRVVQNZTWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-40-31-11-5-3-9-28(31)24-12-14-25(15-13-24)33(39)37-22-27-16-17-30(32(38)35-20-23-7-6-18-34-19-23)36(27)21-26-8-2-4-10-29(26)37/h2-19H,20-22H2,1H3,(H,35,38).

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

5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10279968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).