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

C42H53N5O6S — CID 72525738

IUPAC13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CC(C)OC(C)C3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21
InChIInChI=1S/C42H53N5O6S/c1-25(2)24-54(50,51)44-41(48)30-13-15-35-37(19-30)46-23-32(39-36(20-43-47(39)26(3)4)42(49)45-21-27(5)53-28(6)22-45)17-31-18-33(52-7)14-16-34(31)40(46)38(35)29-11-9-8-10-12-29/h13-20,25-29H,8-12,21-24H2,1-7H3,(H,44,48)
InChIKeyBMLVXVQLXFGERB-UHFFFAOYSA-N
MW755.98 g/mol
LogP7.66
Rot. Bonds9

About 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

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 (PubChem CID 72525738) has the molecular formula C42H53N5O6S and a molecular weight of 755.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID72525738
Molecular FormulaC42H53N5O6S
Molecular Weight755.98 g/mol
Exact Mass755.37
IUPAC Name13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CC(C)OC(C)C3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21
InChIInChI=1S/C42H53N5O6S/c1-25(2)24-54(50,51)44-41(48)30-13-15-35-37(19-30)46-23-32(39-36(20-43-47(39)26(3)4)42(49)45-21-27(5)53-28(6)22-45)17-31-18-33(52-7)14-16-34(31)40(46)38(35)29-11-9-8-10-12-29/h13-20,25-29H,8-12,21-24H2,1-7H3,(H,44,48)
InChIKeyBMLVXVQLXFGERB-UHFFFAOYSA-N
XLogP7.66
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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-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
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-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893696
13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(1S,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25210943
13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770790
13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133836
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-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893951
13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211138
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C(c1c(C(=O)N3CC(C)OC(C)C3)cnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is BMLVXVQLXFGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O6S/c1-25(2)24-54(50,51)44-41(48)30-13-15-35-37(19-30)46-23-32(39-36(20-43-47(39)26(3)4)42(49)45-21-27(5)53-28(6)22-45)17-31-18-33(52-7)14-16-34(31)40(46)38(35)29-11-9-8-10-12-29/h13-20,25-29H,8-12,21-24H2,1-7H3,(H,44,48).
What are the key properties of 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?
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 has a molecular weight of 755.98 g/mol, XLogP of 7.66, 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-(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 is sourced from PubChem (CID 72525738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).