2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

C25H33N3O5S — CID 20877675

IUPAC2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
SMILESCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1
InChIInChI=1S/C25H33N3O5S/c1-3-16(2)26-24(29)17-11-13-28(14-12-17)34(32,33)18-9-10-22-20(15-18)23(25(30)31)19-7-5-4-6-8-21(19)27-22/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyFVSWNZRTNZKMDH-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid (PubChem CID 20877675) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid.

Molecular Properties

Compound Name2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
PubChem CID20877675
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
SMILESCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1
InChIInChI=1S/C25H33N3O5S/c1-3-16(2)26-24(29)17-11-13-28(14-12-17)34(32,33)18-9-10-22-20(15-18)23(25(30)31)19-7-5-4-6-8-21(19)27-22/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyFVSWNZRTNZKMDH-UHFFFAOYSA-N
XLogP3.52
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Tert-butylphenyl)sulfonyl]-1,2,3,4-tetrahydrobenzo[b]-1,6-naphthyridine-10-carboxylic acid
CID 5081057
2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
CID 5308235
7-{[4-(Piperidinocarbonyl)piperidino]sulfonyl}-1,2,3,4-tetrahydro-9-acridinecarboxylic acid
CID 5308241
2-Methyl-7-[(4-{[(4-methylphenyl)methyl]carbamoyl}piperidin-1-YL)sulfonyl]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16010332
7-({4-[Benzyl(methyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16010349
7-[(4-{[(4-Methoxyphenyl)methyl]carbamoyl}piperidin-1-YL)sulfonyl]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16034097
2-Methyl-7-[(4-{[(4-methylcyclohexyl)amino]carbonyl}piperidin-1-yl)sulfonyl]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16188022
7-{[4-(Azepan-1-ylcarbonyl)piperidin-1-yl]sulfonyl}-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16189386
7-({4-[(Cycloheptylamino)carbonyl]piperidin-1-yl}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16189387
2-Methyl-7-({4-[(1-phenylethyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 20877664
7-[4-(2,2-Dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 24793704
2-({4-[(3-Ethoxypropyl)carbamoyl]piperidin-1-YL}sulfonyl)-6H,7H,8H,9H,10H-cyclohepta[B]quinoline-11-carboxylic acid
CID 20877682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
The IUPAC name of 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid (CID 20877675) is 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid.
What is the SMILES notation for 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
The canonical SMILES for 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid is CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1.
What is the InChIKey of 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
The InChIKey is FVSWNZRTNZKMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-3-16(2)26-24(29)17-11-13-28(14-12-17)34(32,33)18-9-10-22-20(15-18)23(25(30)31)19-7-5-4-6-8-21(19)27-22/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid is sourced from PubChem (CID 20877675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).