5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C30H36ClN3O2 — CID 89054567

About 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 89054567) has the molecular formula C30H36ClN3O2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• PubChem CID: 89054567
• Molecular Formula: C30H36ClN3O2
• Molecular Weight: 506.09 g/mol
• Exact Mass: 505.25
• IUPAC Name: 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCCN(Cl)C1)c1ccccc1-3
• InChI: InChI=1S/C30H36ClN3O2/c31-33-15-6-7-21(20-33)14-16-32-17-18-34-27-19-23(30(35)36)12-13-24(27)28(22-8-2-1-3-9-22)29(34)25-10-4-5-11-26(25)32/h4-5,10-13,19,21-22H,1-3,6-9,14-18,20H2,(H,35,36)
• InChIKey: HLEYVGMYGSRPHQ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.09
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The IUPAC name of 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 89054567) is 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

What is the SMILES notation for 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The canonical SMILES for 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCCN(Cl)C1)c1ccccc1-3.

What is the InChIKey of 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

The InChIKey is HLEYVGMYGSRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2/c31-33-15-6-7-21(20-33)14-16-32-17-18-34-27-19-23(30(35)36)12-13-24(27)28(22-8-2-1-3-9-22)29(34)25-10-4-5-11-26(25)32/h4-5,10-13,19,21-22H,1-3,6-9,14-18,20H2,(H,35,36).

What are the key properties of 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?

5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 506.09 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-chloropiperidin-3-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 89054567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).