3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid

C21H28N2O4 — CID 70784930

IUPAC3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1
InChIInChI=1S/C21H28N2O4/c1-14(2)8-10-21(20(26)27)9-5-11-23(13-21)19(25)16-12-15-6-3-4-7-17(15)22-18(16)24/h8,12H,3-7,9-11,13H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyOCSMLIINLOUSJM-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.92
Rot. Bonds4

About 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid

3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 70784930) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID70784930
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1
InChIInChI=1S/C21H28N2O4/c1-14(2)8-10-21(20(26)27)9-5-11-23(13-21)19(25)16-12-15-6-3-4-7-17(15)22-18(16)24/h8,12H,3-7,9-11,13H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyOCSMLIINLOUSJM-UHFFFAOYSA-N
XLogP2.92
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-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

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid (CID 70784930) is 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is OCSMLIINLOUSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(2)8-10-21(20(26)27)9-5-11-23(13-21)19(25)16-12-15-6-3-4-7-17(15)22-18(16)24/h8,12H,3-7,9-11,13H2,1-2H3,(H,22,24)(H,26,27).
What are the key properties of 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid?
3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70784930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).