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

C36H42N6O4S — CID 58677004

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

(6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 58677004) has the molecular formula C36H42N6O4S and a molecular weight of 654.84 g/mol. Its IUPAC name is (6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: (6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 58677004
• Molecular Formula: C36H42N6O4S
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.30
• IUPAC Name: (6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](C(=O)N1CCN(c2ccncc2)CC1)Cc1ccccc1-3
• InChI: InChI=1S/C36H42N6O4S/c1-39(2)47(45,46)38-35(43)27-12-13-31-32(23-27)42-24-28(36(44)41-20-18-40(19-21-41)29-14-16-37-17-15-29)22-26-10-6-7-11-30(26)34(42)33(31)25-8-4-3-5-9-25/h6-7,10-17,23,25,28H,3-5,8-9,18-22,24H2,1-2H3,(H,38,43)/t28-/m0/s1
• InChIKey: RPXGUKMXPSRAPE-NDEPHWFRSA-N
• XLogP: 4.81
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 58677004) is (6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide.

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

The canonical SMILES for (6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide is CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](C(=O)N1CCN(c2ccncc2)CC1)Cc1ccccc1-3.

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

The InChIKey is RPXGUKMXPSRAPE-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H42N6O4S/c1-39(2)47(45,46)38-35(43)27-12-13-31-32(23-27)42-24-28(36(44)41-20-18-40(19-21-41)29-14-16-37-17-15-29)22-26-10-6-7-11-30(26)34(42)33(31)25-8-4-3-5-9-25/h6-7,10-17,23,25,28H,3-5,8-9,18-22,24H2,1-2H3,(H,38,43)/t28-/m0/s1.

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

(6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 654.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 58677004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).