13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C38H39N5O5S — CID 16667163

IUPAC13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN2C(=O)c4ccccc4C2C1)=Cc1ccccc1-3
InChIInChI=1S/C38H39N5O5S/c1-40(2)49(47,48)39-36(44)26-16-17-31-32(21-26)43-22-27(20-25-12-6-7-13-28(25)35(43)34(31)24-10-4-3-5-11-24)37(45)41-18-19-42-33(23-41)29-14-8-9-15-30(29)38(42)46/h6-9,12-17,20-21,24,33H,3-5,10-11,18-19,22-23H2,1-2H3,(H,39,44)
InChIKeyODYKKOHVEMLMFR-UHFFFAOYSA-N
MW677.83 g/mol
LogP5.33
Rot. Bonds5

About 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 16667163) has the molecular formula C38H39N5O5S and a molecular weight of 677.83 g/mol. Its IUPAC name is 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID16667163
Molecular FormulaC38H39N5O5S
Molecular Weight677.83 g/mol
Exact Mass677.27
IUPAC Name13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN2C(=O)c4ccccc4C2C1)=Cc1ccccc1-3
InChIInChI=1S/C38H39N5O5S/c1-40(2)49(47,48)39-36(44)26-16-17-31-32(21-26)43-22-27(20-25-12-6-7-13-28(25)35(43)34(31)24-10-4-3-5-11-24)37(45)41-18-19-42-33(23-41)29-14-8-9-15-30(29)38(42)46/h6-9,12-17,20-21,24,33H,3-5,10-11,18-19,22-23H2,1-2H3,(H,39,44)
InChIKeyODYKKOHVEMLMFR-UHFFFAOYSA-N
XLogP5.33
TPSA112.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide with MolForge

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Related Compounds

6-(4-cyclohexa-1,5-dien-1-ylpiperazine-1-carbonyl)-13-cyclohexyl-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427496
13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58765269
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
CID 59682115
13-cyclohexyl-N-hydroxy-6-(3-oxopiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371649
13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143427399
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206736
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
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
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 16667163) is 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN2C(=O)c4ccccc4C2C1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is ODYKKOHVEMLMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O5S/c1-40(2)49(47,48)39-36(44)26-16-17-31-32(21-26)43-22-27(20-25-12-6-7-13-28(25)35(43)34(31)24-10-4-3-5-11-24)37(45)41-18-19-42-33(23-41)29-14-8-9-15-30(29)38(42)46/h6-9,12-17,20-21,24,33H,3-5,10-11,18-19,22-23H2,1-2H3,(H,39,44).
What are the key properties of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 677.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 16667163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).