5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid

C27H26N2O3 — CID 69313753

About 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid

5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid (PubChem CID 69313753) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
• PubChem CID: 69313753
• Molecular Formula: C27H26N2O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.19
• IUPAC Name: 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
• SMILES: CC1=C(c2ccc(C(=O)N3Cc4ccc(C(=O)O)n4Cc4ccccc43)cc2)CCCC1
• InChI: InChI=1S/C27H26N2O3/c1-18-6-2-4-8-23(18)19-10-12-20(13-11-19)26(30)29-17-22-14-15-25(27(31)32)28(22)16-21-7-3-5-9-24(21)29/h3,5,7,9-15H,2,4,6,8,16-17H2,1H3,(H,31,32)
• InChIKey: JBLGXEMLEIJDPK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?

The IUPAC name of 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid (CID 69313753) is 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid.

What is the SMILES notation for 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?

The canonical SMILES for 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid is CC1=C(c2ccc(C(=O)N3Cc4ccc(C(=O)O)n4Cc4ccccc43)cc2)CCCC1.

What is the InChIKey of 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?

The InChIKey is JBLGXEMLEIJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18-6-2-4-8-23(18)19-10-12-20(13-11-19)26(30)29-17-22-14-15-25(27(31)32)28(22)16-21-7-3-5-9-24(21)29/h3,5,7,9-15H,2,4,6,8,16-17H2,1H3,(H,31,32).

What are the key properties of 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?

5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid has a molecular weight of 426.52 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid is sourced from PubChem (CID 69313753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).