13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C41H49N5O6S — CID 46892153

About 13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46892153) has the molecular formula C41H49N5O6S and a molecular weight of 739.94 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 46892153
• Molecular Formula: C41H49N5O6S
• Molecular Weight: 739.94 g/mol
• Exact Mass: 739.34
• IUPAC Name: 13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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)N3CC4CC3CO4)c(C)nn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C41H49N5O6S/c1-23(2)46-38(36(25(5)42-46)41(48)44-21-32-19-30(44)22-52-32)29-16-28-17-31(51-6)13-15-33(28)39-37(26-10-8-7-9-11-26)34-14-12-27(18-35(34)45(39)20-29)40(47)43-53(49,50)24(3)4/h12-18,23-24,26,30,32H,7-11,19-22H2,1-6H3,(H,43,47)
• InChIKey: CAFOEWPFFHCFKB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.94
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46892153) is 13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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)N3CC4CC3CO4)c(C)nn1C(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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is CAFOEWPFFHCFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O6S/c1-23(2)46-38(36(25(5)42-46)41(48)44-21-32-19-30(44)22-52-32)29-16-28-17-31(51-6)13-15-33(28)39-37(26-10-8-7-9-11-26)34-14-12-27(18-35(34)45(39)20-29)40(47)43-53(49,50)24(3)4/h12-18,23-24,26,30,32H,7-11,19-22H2,1-6H3,(H,43,47).

What are the key properties of 13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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 739.94 g/mol, XLogP of 7.09, 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-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-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 46892153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).