13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C27H31N3O6S — CID 88915964

IUPAC13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOOCC1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(N)(=O)=O)cc3n2C1
InChIInChI=1S/C27H31N3O6S/c1-34-21-9-11-22-20(13-21)12-17(16-36-35-2)15-30-24-14-19(27(31)29-37(28,32)33)8-10-23(24)25(26(22)30)18-6-4-3-5-7-18/h8-14,18H,3-7,15-16H2,1-2H3,(H,29,31)(H2,28,32,33)
InChIKeyYBQUAHDWAUHWQY-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.27
Rot. Bonds7

About 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 88915964) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID88915964
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOOCC1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(N)(=O)=O)cc3n2C1
InChIInChI=1S/C27H31N3O6S/c1-34-21-9-11-22-20(13-21)12-17(16-36-35-2)15-30-24-14-19(27(31)29-37(28,32)33)8-10-23(24)25(26(22)30)18-6-4-3-5-7-18/h8-14,18H,3-7,15-16H2,1-2H3,(H,29,31)(H2,28,32,33)
InChIKeyYBQUAHDWAUHWQY-UHFFFAOYSA-N
XLogP4.27
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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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-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
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
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-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71086097
methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59013656
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-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-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate
CID 91416389

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 88915964) is 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COOCC1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(N)(=O)=O)cc3n2C1.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is YBQUAHDWAUHWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-34-21-9-11-22-20(13-21)12-17(16-36-35-2)15-30-24-14-19(27(31)29-37(28,32)33)8-10-23(24)25(26(22)30)18-6-4-3-5-7-18/h8-14,18H,3-7,15-16H2,1-2H3,(H,29,31)(H2,28,32,33).
What are the key properties of 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 88915964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).