N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C41H50N6O5S — CID 59133891

About N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 59133891) has the molecular formula C41H50N6O5S and a molecular weight of 738.96 g/mol. Its IUPAC name is N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 59133891
• Molecular Formula: C41H50N6O5S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.36
• IUPAC Name: N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCC3)cc21
• InChI: InChI=1S/C41H50N6O5S/c1-25-22-46(23-26(2)44(25)3)41(49)35-21-42-45(4)38(35)30-18-29-19-31(52-5)15-17-33(29)39-37(27-10-7-6-8-11-27)34-16-14-28(20-36(34)47(39)24-30)40(48)43-53(50,51)32-12-9-13-32/h14-21,25-27,32H,6-13,22-24H2,1-5H3,(H,43,48)/t25-,26+
• InChIKey: ASUQVCPPSKOIGY-WMPKNSHKSA-N
• XLogP: 6.43
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 59133891) is N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCC3)cc21.

What is the InChIKey of N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is ASUQVCPPSKOIGY-WMPKNSHKSA-N. The full InChI is InChI=1S/C41H50N6O5S/c1-25-22-46(23-26(2)44(25)3)41(49)35-21-42-45(4)38(35)30-18-29-19-31(52-5)15-17-33(29)39-37(27-10-7-6-8-11-27)34-16-14-28(20-36(34)47(39)24-30)40(48)43-53(50,51)32-12-9-13-32/h14-21,25-27,32H,6-13,22-24H2,1-5H3,(H,43,48)/t25-,26+.

What are the key properties of N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 738.96 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 59133891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).