6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C37H43N5O4S — CID 143427496

About 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 143427496) has the molecular formula C37H43N5O4S and a molecular weight of 653.85 g/mol. Its IUPAC name is 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 143427496
• Molecular Formula: C37H43N5O4S
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.30
• IUPAC Name: 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(C2=CCCC=C2)CC1)=Cc1ccccc1-3
• InChI: InChI=1S/C37H43N5O4S/c1-39(2)47(45,46)38-36(43)28-17-18-32-33(24-28)42-25-29(37(44)41-21-19-40(20-22-41)30-14-7-4-8-15-30)23-27-13-9-10-16-31(27)35(42)34(32)26-11-5-3-6-12-26/h7,9-10,13-18,23-24,26H,3-6,8,11-12,19-22,25H2,1-2H3,(H,38,43)
• InChIKey: ISKYPNIJZDGKAW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 143427496) is 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(C2=CCCC=C2)CC1)=Cc1ccccc1-3.

What is the InChIKey of 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is ISKYPNIJZDGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4S/c1-39(2)47(45,46)38-36(43)28-17-18-32-33(24-28)42-25-29(37(44)41-21-19-40(20-22-41)30-14-7-4-8-15-30)23-27-13-9-10-16-31(27)35(42)34(32)26-11-5-3-6-12-26/h7,9-10,13-18,23-24,26H,3-6,8,11-12,19-22,25H2,1-2H3,(H,38,43).

What are the key properties of 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 653.85 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 143427496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).