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

C35H32N4O2 — CID 10187194

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

5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10187194) has the molecular formula C35H32N4O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 10187194
• Molecular Formula: C35H32N4O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.25
• IUPAC Name: 5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: Cc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)NCCc4ccccn4)n3Cc3ccccc32)cc1C
• InChI: InChI=1S/C35H32N4O2/c1-24-9-3-5-12-30(24)31-16-14-26(21-25(31)2)35(41)39-23-29-15-17-33(38(29)22-27-10-4-6-13-32(27)39)34(40)37-20-18-28-11-7-8-19-36-28/h3-17,19,21H,18,20,22-23H2,1-2H3,(H,37,40)
• InChIKey: CIVUTEKRLPFXGW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10187194) is 5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

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

The canonical SMILES for 5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)NCCc4ccccn4)n3Cc3ccccc32)cc1C.

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

The InChIKey is CIVUTEKRLPFXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O2/c1-24-9-3-5-12-30(24)31-16-14-26(21-25(31)2)35(41)39-23-29-15-17-33(38(29)22-27-10-4-6-13-32(27)39)34(40)37-20-18-28-11-7-8-19-36-28/h3-17,19,21H,18,20,22-23H2,1-2H3,(H,37,40).

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

5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methyl-4-(2-methylphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10187194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).