13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C39H48N6O6S — CID 70865358

IUPAC13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1nc(C(=O)N3C(C)CCC3CN(C)C)co1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C39H48N6O6S/c1-24-12-14-29(22-42(2)3)45(24)39(47)33-23-51-38(40-33)28-18-27-19-30(50-6)15-17-31(27)36-35(25-10-8-7-9-11-25)32-16-13-26(20-34(32)44(36)21-28)37(46)41-52(48,49)43(4)5/h13,15-20,23-25,29H,7-12,14,21-22H2,1-6H3,(H,41,46)
InChIKeySPPMPGUELLMRQV-UHFFFAOYSA-N
MW728.92 g/mol
LogP6.00
Rot. Bonds9

About 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 70865358) has the molecular formula C39H48N6O6S and a molecular weight of 728.92 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID70865358
Molecular FormulaC39H48N6O6S
Molecular Weight728.92 g/mol
Exact Mass728.34
IUPAC Name13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1nc(C(=O)N3C(C)CCC3CN(C)C)co1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C39H48N6O6S/c1-24-12-14-29(22-42(2)3)45(24)39(47)33-23-51-38(40-33)28-18-27-19-30(50-6)15-17-31(27)36-35(25-10-8-7-9-11-25)32-16-13-26(20-34(32)44(36)21-28)37(46)41-52(48,49)43(4)5/h13,15-20,23-25,29H,7-12,14,21-22H2,1-6H3,(H,41,46)
InChIKeySPPMPGUELLMRQV-UHFFFAOYSA-N
XLogP6.00
TPSA130.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
19-cyclohexyl-10-[[2-[2-[(dimethylamino)methyl]-5-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 71068509
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylate
CID 160646009
13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58677000
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 24738410
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-N-(dimethylsulfamoyl)-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25190183
(8S,10R)-19-cyclohexyl-10-(2,5-diethylpyrrolidine-1-carbonyl)-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 126513472
13-cyclohexyl-6-[3-[2-(dimethylamino)ethoxy]phenyl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25189496
13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 88915964
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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 70865358) is 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1nc(C(=O)N3C(C)CCC3CN(C)C)co1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is SPPMPGUELLMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O6S/c1-24-12-14-29(22-42(2)3)45(24)39(47)33-23-51-38(40-33)28-18-27-19-30(50-6)15-17-31(27)36-35(25-10-8-7-9-11-25)32-16-13-26(20-34(32)44(36)21-28)37(46)41-52(48,49)43(4)5/h13,15-20,23-25,29H,7-12,14,21-22H2,1-6H3,(H,41,46).
What are the key properties of 13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-[4-[2-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 728.92 g/mol, XLogP of 6.00, 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-[(dimethylamino)methyl]-5-methylpyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 70865358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).