13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane

C37H53N5O6S — CID 143427365

IUPAC13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane
SMILESCC.COc1ccc2c(c1)CC(NC(=O)N(C)CC1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C35H47N5O6S.C2H6/c1-38(2)47(43,44)37-34(41)25-10-12-30-31(20-25)40-22-27(36-35(42)39(3)21-23-14-16-46-17-15-23)18-26-19-28(45-4)11-13-29(26)33(40)32(30)24-8-6-5-7-9-24;1-2/h10-13,19-20,23-24,27H,5-9,14-18,21-22H2,1-4H3,(H,36,42)(H,37,41);1-2H3
InChIKeyLNYKGHRCEUWYDK-UHFFFAOYSA-N
MW695.93 g/mol
LogP5.92
Rot. Bonds8

About 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane

13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane (PubChem CID 143427365) has the molecular formula C37H53N5O6S and a molecular weight of 695.93 g/mol. Its IUPAC name is 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane.

Molecular Properties

Compound Name13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane
PubChem CID143427365
Molecular FormulaC37H53N5O6S
Molecular Weight695.93 g/mol
Exact Mass695.37
IUPAC Name13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane
SMILESCC.COc1ccc2c(c1)CC(NC(=O)N(C)CC1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C35H47N5O6S.C2H6/c1-38(2)47(43,44)37-34(41)25-10-12-30-31(20-25)40-22-27(36-35(42)39(3)21-23-14-16-46-17-15-23)18-26-19-28(45-4)11-13-29(26)33(40)32(30)24-8-6-5-7-9-24;1-2/h10-13,19-20,23-24,27H,5-9,14-18,21-22H2,1-4H3,(H,36,42)(H,37,41);1-2H3
InChIKeyLNYKGHRCEUWYDK-UHFFFAOYSA-N
XLogP5.92
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-(10-but-1-en-2-yl-13-cyclohexyl-3-methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-6-yl)oxane-4-carboxamide
CID 143427372
13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-6-fluoro-3-methoxy-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
CID 24769654
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
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-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
[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate
CID 25015171
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
(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
methyl 13-cyclohexyl-3-methoxy-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 67344298
(9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
CID 86579106
(8R,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-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 59837564
tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate
CID 163689774

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane?
The IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane (CID 143427365) is 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane.
What is the SMILES notation for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane?
The canonical SMILES for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane is CC.COc1ccc2c(c1)CC(NC(=O)N(C)CC1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane?
The InChIKey is LNYKGHRCEUWYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O6S.C2H6/c1-38(2)47(43,44)37-34(41)25-10-12-30-31(20-25)40-22-27(36-35(42)39(3)21-23-14-16-46-17-15-23)18-26-19-28(45-4)11-13-29(26)33(40)32(30)24-8-6-5-7-9-24;1-2/h10-13,19-20,23-24,27H,5-9,14-18,21-22H2,1-4H3,(H,36,42)(H,37,41);1-2H3.
What are the key properties of 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane?
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane has a molecular weight of 695.93 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane is sourced from PubChem (CID 143427365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).