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

C43H54N6O5S — CID 46892289

IUPAC13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCCN1CC2CC1CN2C(=O)c1c(C)nn(C(C)C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1
InChIInChI=1S/C43H54N6O5S/c1-8-46-23-33-21-32(46)24-47(33)43(51)38-27(6)44-49(25(2)3)40(38)31-18-30-19-34(54-7)15-17-35(30)41-39(28-12-10-9-11-13-28)36-16-14-29(20-37(36)48(41)22-31)42(50)45-55(52,53)26(4)5/h14-20,25-26,28,32-33H,8-13,21-24H2,1-7H3,(H,45,50)
InChIKeyYZYWUWZJSNAGMW-UHFFFAOYSA-N
MW767.01 g/mol
LogP7.39
Rot. Bonds9

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

13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46892289) has the molecular formula C43H54N6O5S and a molecular weight of 767.01 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID46892289
Molecular FormulaC43H54N6O5S
Molecular Weight767.01 g/mol
Exact Mass766.39
IUPAC Name13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCCN1CC2CC1CN2C(=O)c1c(C)nn(C(C)C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1
InChIInChI=1S/C43H54N6O5S/c1-8-46-23-33-21-32(46)24-47(33)43(51)38-27(6)44-49(25(2)3)40(38)31-18-30-19-34(54-7)15-17-35(30)41-39(28-12-10-9-11-13-28)36-16-14-29(20-37(36)48(41)22-31)42(50)45-55(52,53)26(4)5/h14-20,25-26,28,32-33H,8-13,21-24H2,1-7H3,(H,45,50)
InChIKeyYZYWUWZJSNAGMW-UHFFFAOYSA-N
XLogP7.39
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-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-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
13-cyclohexyl-6-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66821824
13-cyclohexyl-6-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133959
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-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1-methylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133941
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
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-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
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-[4-(2-ethyl-2,6-diazabicyclo[3.2.1]oct-3-yne-6-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 91503458
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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46892289) is 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CCN1CC2CC1CN2C(=O)c1c(C)nn(C(C)C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1.
What is the InChIKey of 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is YZYWUWZJSNAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N6O5S/c1-8-46-23-33-21-32(46)24-47(33)43(51)38-27(6)44-49(25(2)3)40(38)31-18-30-19-34(54-7)15-17-35(30)41-39(28-12-10-9-11-13-28)36-16-14-29(20-37(36)48(41)22-31)42(50)45-55(52,53)26(4)5/h14-20,25-26,28,32-33H,8-13,21-24H2,1-7H3,(H,45,50).
What are the key properties of 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 767.01 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46892289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).