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

C41H47N7O6S — CID 143770790

IUPAC13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@H]4C=C[C@@H](C3)N4C)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C41H47N7O6S/c1-44-30-10-11-31(44)25-46(24-30)41(50)35-22-42-45(2)38(35)29-19-28-20-32(53-3)12-14-33(28)39-37(26-7-5-4-6-8-26)34-13-9-27(21-36(34)48(39)23-29)40(49)43-55(51,52)47-15-17-54-18-16-47/h9-14,19-22,26,30-31H,4-8,15-18,23-25H2,1-3H3,(H,43,49)/t30-,31+
InChIKeyCZENNSUBDSJJFF-QRRGNZNSSA-N
MW765.94 g/mol
LogP4.65
Rot. Bonds7

About 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

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 (PubChem CID 143770790) has the molecular formula C41H47N7O6S and a molecular weight of 765.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID143770790
Molecular FormulaC41H47N7O6S
Molecular Weight765.94 g/mol
Exact Mass765.33
IUPAC Name13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@H]4C=C[C@@H](C3)N4C)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C41H47N7O6S/c1-44-30-10-11-31(44)25-46(24-30)41(50)35-22-42-45(2)38(35)29-19-28-20-32(53-3)12-14-33(28)39-37(26-7-5-4-6-8-26)34-13-9-27(21-36(34)48(39)23-29)40(49)43-55(51,52)47-15-17-54-18-16-47/h9-14,19-22,26,30-31H,4-8,15-18,23-25H2,1-3H3,(H,43,49)/t30-,31+
InChIKeyCZENNSUBDSJJFF-QRRGNZNSSA-N
XLogP4.65
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(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-6-[1-methyl-4-[2-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133873
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
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-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770701
13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-carbonyl)-1,3-oxazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211431
13-cyclohexyl-N-(dimethylsulfamoyl)-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133858
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-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-[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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@H]4C=C[C@@H](C3)N4C)cnn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 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?
The InChIKey is CZENNSUBDSJJFF-QRRGNZNSSA-N. The full InChI is InChI=1S/C41H47N7O6S/c1-44-30-10-11-31(44)25-46(24-30)41(50)35-22-42-45(2)38(35)29-19-28-20-32(53-3)12-14-33(28)39-37(26-7-5-4-6-8-26)34-13-9-27(21-36(34)48(39)23-29)40(49)43-55(51,52)47-15-17-54-18-16-47/h9-14,19-22,26,30-31H,4-8,15-18,23-25H2,1-3H3,(H,43,49)/t30-,31+.
What are the key properties of 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?
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 has a molecular weight of 765.94 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143770790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).