13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine

C34H47N3O — CID 58826697

About 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine

13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine (PubChem CID 58826697) has the molecular formula C34H47N3O and a molecular weight of 513.77 g/mol. Its IUPAC name is 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine
• PubChem CID: 58826697
• Molecular Formula: C34H47N3O
• Molecular Weight: 513.77 g/mol
• Exact Mass: 513.37
• IUPAC Name: 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine
• SMILES: COCC[C@@H]1CCCN(CCN2CCn3c(c(C4CCCCC4)c4ccc(C)cc43)-c3ccc(C)cc32)C1
• InChI: InChI=1S/C34H47N3O/c1-25-12-14-30-31(22-25)36(18-17-35-16-7-8-27(24-35)15-21-38-3)19-20-37-32-23-26(2)11-13-29(32)33(34(30)37)28-9-5-4-6-10-28/h11-14,22-23,27-28H,4-10,15-21,24H2,1-3H3/t27-/m0/s1
• InChIKey: FPCVZQBHMXICMH-MHZLTWQESA-N
• XLogP: 7.54
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.77
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine (CID 58826697) is 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine.

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

The canonical SMILES for 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine is COCC[C@@H]1CCCN(CCN2CCn3c(c(C4CCCCC4)c4ccc(C)cc43)-c3ccc(C)cc32)C1.

What is the InChIKey of 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine?

The InChIKey is FPCVZQBHMXICMH-MHZLTWQESA-N. The full InChI is InChI=1S/C34H47N3O/c1-25-12-14-30-31(22-25)36(18-17-35-16-7-8-27(24-35)15-21-38-3)19-20-37-32-23-26(2)11-13-29(32)33(34(30)37)28-9-5-4-6-10-28/h11-14,22-23,27-28H,4-10,15-21,24H2,1-3H3/t27-/m0/s1.

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

13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine has a molecular weight of 513.77 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-5-[2-[(3S)-3-(2-methoxyethyl)piperidin-1-yl]ethyl]-3,10-dimethyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine is sourced from PubChem (CID 58826697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).