13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C70H84N8O9S — CID 159599263

IUPAC13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.O=C(O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1
InChIInChI=1S/C36H45N5O5S.C34H39N3O4/c1-38(2)47(45,46)37-35(43)26-14-15-30-31(22-26)41-23-27(36(44)39-19-16-28(17-20-39)40-18-8-13-32(40)42)21-25-11-6-7-12-29(25)34(41)33(30)24-9-4-3-5-10-24;38-30-11-6-16-36(30)26-14-17-35(18-15-26)33(39)25-19-23-9-4-5-10-27(23)32-31(22-7-2-1-3-8-22)28-13-12-24(34(40)41)20-29(28)37(32)21-25/h6-7,11-12,14-15,21-22,24,28,33-34H,3-5,8-10,13,16-20,23H2,1-2H3,(H,37,43);4-5,9-10,12-13,19-20,22,26,31-32H,1-3,6-8,11,14-18,21H2,(H,40,41)
InChIKeyMLGGUTWNHFYVAA-UHFFFAOYSA-N
MW1213.56 g/mol
LogP10.08
Rot. Bonds10

About 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 159599263) has the molecular formula C70H84N8O9S and a molecular weight of 1213.56 g/mol. Its IUPAC name is 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID159599263
Molecular FormulaC70H84N8O9S
Molecular Weight1213.56 g/mol
Exact Mass1212.61
IUPAC Name13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.O=C(O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1
InChIInChI=1S/C36H45N5O5S.C34H39N3O4/c1-38(2)47(45,46)37-35(43)26-14-15-30-31(22-26)41-23-27(36(44)39-19-16-28(17-20-39)40-18-8-13-32(40)42)21-25-11-6-7-12-29(25)34(41)33(30)24-9-4-3-5-10-24;38-30-11-6-16-36(30)26-14-17-35(18-15-26)33(39)25-19-23-9-4-5-10-27(23)32-31(22-7-2-1-3-8-22)28-13-12-24(34(40)41)20-29(28)37(32)21-25/h6-7,11-12,14-15,21-22,24,28,33-34H,3-5,8-10,13,16-20,23H2,1-2H3,(H,37,43);4-5,9-10,12-13,19-20,22,26,31-32H,1-3,6-8,11,14-18,21H2,(H,40,41)
InChIKeyMLGGUTWNHFYVAA-UHFFFAOYSA-N
XLogP10.08
TPSA191.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.56
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 159599263) is 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CN(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.O=C(O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCCC4=O)CC3)=Cc3ccccc3C1C2C1CCCCC1.
What is the InChIKey of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is MLGGUTWNHFYVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5S.C34H39N3O4/c1-38(2)47(45,46)37-35(43)26-14-15-30-31(22-26)41-23-27(36(44)39-19-16-28(17-20-39)40-18-8-13-32(40)42)21-25-11-6-7-12-29(25)34(41)33(30)24-9-4-3-5-10-24;38-30-11-6-16-36(30)26-14-17-35(18-15-26)33(39)25-19-23-9-4-5-10-27(23)32-31(22-7-2-1-3-8-22)28-13-12-24(34(40)41)20-29(28)37(32)21-25/h6-7,11-12,14-15,21-22,24,28,33-34H,3-5,8-10,13,16-20,23H2,1-2H3,(H,37,43);4-5,9-10,12-13,19-20,22,26,31-32H,1-3,6-8,11,14-18,21H2,(H,40,41).
What are the key properties of 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 1213.56 g/mol, XLogP of 10.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-(dimethylsulfamoyl)-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;13-cyclohexyl-6-[4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl]-13,13a-dihydro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 159599263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).