6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C39H47N5O6S — CID 143891992

About 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 143891992) has the molecular formula C39H47N5O6S and a molecular weight of 713.90 g/mol. Its IUPAC name is 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 143891992
• Molecular Formula: C39H47N5O6S
• Molecular Weight: 713.90 g/mol
• Exact Mass: 713.32
• IUPAC Name: 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)C=C(c1c(C(=O)NCCO)c(C)nn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C39H47N5O6S/c1-23(2)51(48,49)42-38(46)26-13-15-32-33(21-26)43-22-28(36-34(39(47)40-17-18-45)24(3)41-44(36)29-11-8-12-29)19-27-20-30(50-4)14-16-31(27)37(43)35(32)25-9-6-5-7-10-25/h13-16,19-21,23,25,29,45H,5-12,17-18,22H2,1-4H3,(H,40,47)(H,42,46)
• InChIKey: NHHYALCAZQSABJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 144.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.90
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 143891992) is 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)NCCO)c(C)nn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is NHHYALCAZQSABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O6S/c1-23(2)51(48,49)42-38(46)26-13-15-32-33(21-26)43-22-28(36-34(39(47)40-17-18-45)24(3)41-44(36)29-11-8-12-29)19-27-20-30(50-4)14-16-31(27)37(43)35(32)25-9-6-5-7-10-25/h13-16,19-21,23,25,29,45H,5-12,17-18,22H2,1-4H3,(H,40,47)(H,42,46).

What are the key properties of 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 713.90 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 143891992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).