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

C57H64N6O12S2 — CID 160646009

IUPAC13-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
SMILESCOC(=O)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2C1.COc1ccc2c(c1)C=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C29H33N3O6S.C28H31N3O6S/c1-31(2)39(35,36)30-28(33)19-10-12-24-25(16-19)32-17-21(29(34)38-4)14-20-15-22(37-3)11-13-23(20)27(32)26(24)18-8-6-5-7-9-18;1-30(2)38(35,36)29-27(32)18-9-11-23-24(15-18)31-16-20(28(33)34)13-19-14-21(37-3)10-12-22(19)26(31)25(23)17-7-5-4-6-8-17/h10-16,18H,5-9,17H2,1-4H3,(H,30,33);9-15,17H,4-8,16H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyRJUHJXFCQAXBJL-UHFFFAOYSA-N
MW1089.30 g/mol
LogP8.85
Rot. Bonds12

About 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

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 (PubChem CID 160646009) has the molecular formula C57H64N6O12S2 and a molecular weight of 1089.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID160646009
Molecular FormulaC57H64N6O12S2
Molecular Weight1089.30 g/mol
Exact Mass1088.40
IUPAC Name13-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
SMILESCOC(=O)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2C1.COc1ccc2c(c1)C=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C29H33N3O6S.C28H31N3O6S/c1-31(2)39(35,36)30-28(33)19-10-12-24-25(16-19)32-17-21(29(34)38-4)14-20-15-22(37-3)11-13-23(20)27(32)26(24)18-8-6-5-7-9-18;1-30(2)38(35,36)29-27(32)18-9-11-23-24(15-18)31-16-20(28(33)34)13-19-14-21(37-3)10-12-22(19)26(31)25(23)17-7-5-4-6-8-17/h10-16,18H,5-9,17H2,1-4H3,(H,30,33);9-15,17H,4-8,16H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyRJUHJXFCQAXBJL-UHFFFAOYSA-N
XLogP8.85
TPSA224.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.30
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
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
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
10-N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-6-N-ethyl-3-methoxy-6-N-(2-methoxyethyl)-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 71037328
13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 88915964
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25190183
13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71086097
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-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 24738410
methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59013656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2C1.COc1ccc2c(c1)C=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is RJUHJXFCQAXBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S.C28H31N3O6S/c1-31(2)39(35,36)30-28(33)19-10-12-24-25(16-19)32-17-21(29(34)38-4)14-20-15-22(37-3)11-13-23(20)27(32)26(24)18-8-6-5-7-9-18;1-30(2)38(35,36)29-27(32)18-9-11-23-24(15-18)31-16-20(28(33)34)13-19-14-21(37-3)10-12-22(19)26(31)25(23)17-7-5-4-6-8-17/h10-16,18H,5-9,17H2,1-4H3,(H,30,33);9-15,17H,4-8,16H2,1-3H3,(H,29,32)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 1089.30 g/mol, XLogP of 8.85, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160646009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).