13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C32H44N4O4S — CID 66674509

IUPAC13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCN(CCCS(N)(=O)=O)CCN(C)CC1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H44N4O4S/c1-34(15-8-18-41(33,39)40)16-17-35(2)21-23-19-25-11-6-7-12-27(25)31-30(24-9-4-3-5-10-24)28-14-13-26(32(37)38)20-29(28)36(31)22-23/h6-7,11-14,20,23-24H,3-5,8-10,15-19,21-22H2,1-2H3,(H,37,38)(H2,33,39,40)
InChIKeyADVOWWWJSRAPMA-UHFFFAOYSA-N
MW580.80 g/mol
LogP4.77
Rot. Bonds11

About 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 66674509) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID66674509
Molecular FormulaC32H44N4O4S
Molecular Weight580.80 g/mol
Exact Mass580.31
IUPAC Name13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCN(CCCS(N)(=O)=O)CCN(C)CC1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H44N4O4S/c1-34(15-8-18-41(33,39)40)16-17-35(2)21-23-19-25-11-6-7-12-27(25)31-30(24-9-4-3-5-10-24)28-14-13-26(32(37)38)20-29(28)36(31)22-23/h6-7,11-14,20,23-24H,3-5,8-10,15-19,21-22H2,1-2H3,(H,37,38)(H2,33,39,40)
InChIKeyADVOWWWJSRAPMA-UHFFFAOYSA-N
XLogP4.77
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.80
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-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-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 66674509) is 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CN(CCCS(N)(=O)=O)CCN(C)CC1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is ADVOWWWJSRAPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-34(15-8-18-41(33,39)40)16-17-35(2)21-23-19-25-11-6-7-12-27(25)31-30(24-9-4-3-5-10-24)28-14-13-26(32(37)38)20-29(28)36(31)22-23/h6-7,11-14,20,23-24H,3-5,8-10,15-19,21-22H2,1-2H3,(H,37,38)(H2,33,39,40).
What are the key properties of 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 580.80 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 66674509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).