6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C44H53N5O6S — CID 66656340

IUPAC6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CC[C@@H]3CC(C)(O)C4)cnn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C44H53N5O6S/c1-26(2)56(53,54)46-42(50)28-13-17-36-38(21-28)47-25-30(19-29-20-34(55-4)16-18-35(29)41(47)39(36)27-9-6-5-7-10-27)40-37(24-45-49(40)31-11-8-12-31)43(51)48-32-14-15-33(48)23-44(3,52)22-32/h13,16-21,24,26-27,31-33,52H,5-12,14-15,22-23,25H2,1-4H3,(H,46,50)/t32-,33?,44?/m1/s1
InChIKeyCPLWQCWEQBTUMP-KSJCRFBXSA-N
MW780.00 g/mol
LogP7.83
Rot. Bonds8

About 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 66656340) has the molecular formula C44H53N5O6S and a molecular weight of 780.00 g/mol. Its IUPAC name is 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID66656340
Molecular FormulaC44H53N5O6S
Molecular Weight780.00 g/mol
Exact Mass779.37
IUPAC Name6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CC[C@@H]3CC(C)(O)C4)cnn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C44H53N5O6S/c1-26(2)56(53,54)46-42(50)28-13-17-36-38(21-28)47-25-30(19-29-20-34(55-4)16-18-35(29)41(47)39(36)27-9-6-5-7-10-27)40-37(24-45-49(40)31-11-8-12-31)43(51)48-32-14-15-33(48)23-44(3,52)22-32/h13,16-21,24,26-27,31-33,52H,5-12,14-15,22-23,25H2,1-4H3,(H,46,50)/t32-,33?,44?/m1/s1
InChIKeyCPLWQCWEQBTUMP-KSJCRFBXSA-N
XLogP7.83
TPSA135.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.00
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide with MolForge

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Related Compounds

13-cyclohexyl-6-[1-cyclopentyl-4-[ethyl-[(2R)-2-methoxypropyl]carbamoyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143891976
13-cyclohexyl-6-[4-(7-hydroxy-7-methyl-3-azabicyclo[3.3.2]decane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770732
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
13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893034
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
13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893951
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
13-cyclohexyl-6-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133945
13-cyclohexyl-6-[4-(2,6-dimethylmorpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 72525738
13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]imidazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893035
13-cyclohexyl-6-[1,3-dimethyl-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892671
13-cyclohexyl-6-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylcarbamoyl]-1-methylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211855

Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-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-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 66656340) is 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-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-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-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-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-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)N3C4CC[C@@H]3CC(C)(O)C4)cnn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is CPLWQCWEQBTUMP-KSJCRFBXSA-N. The full InChI is InChI=1S/C44H53N5O6S/c1-26(2)56(53,54)46-42(50)28-13-17-36-38(21-28)47-25-30(19-29-20-34(55-4)16-18-35(29)41(47)39(36)27-9-6-5-7-10-27)40-37(24-45-49(40)31-11-8-12-31)43(51)48-32-14-15-33(48)23-44(3,52)22-32/h13,16-21,24,26-27,31-33,52H,5-12,14-15,22-23,25H2,1-4H3,(H,46,50)/t32-,33?,44?/m1/s1.
What are the key properties of 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 780.00 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 66656340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).