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

C40H50N6O5S — CID 46892019

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

13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46892019) has the molecular formula C40H50N6O5S and a molecular weight of 726.94 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 46892019
• Molecular Formula: C40H50N6O5S
• Molecular Weight: 726.94 g/mol
• Exact Mass: 726.36
• IUPAC Name: 13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C40H50N6O5S/c1-25(2)46-37(34(23-41-46)40(48)44-18-16-43(5)17-19-44)30-20-29-21-31(51-6)13-15-32(29)38-36(27-10-8-7-9-11-27)33-14-12-28(22-35(33)45(38)24-30)39(47)42-52(49,50)26(3)4/h12-15,20-23,25-27H,7-11,16-19,24H2,1-6H3,(H,42,47)
• InChIKey: TZSRBGKZEPUAHY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.94
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46892019) is 13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

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

The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

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

The InChIKey is TZSRBGKZEPUAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O5S/c1-25(2)46-37(34(23-41-46)40(48)44-18-16-43(5)17-19-44)30-20-29-21-31(51-6)13-15-32(29)38-36(27-10-8-7-9-11-27)33-14-12-28(22-35(33)45(38)24-30)39(47)42-52(49,50)26(3)4/h12-15,20-23,25-27H,7-11,16-19,24H2,1-6H3,(H,42,47).

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

13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 726.94 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46892019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).