2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

C20H20N2O3 — CID 90683377

IUPAC2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid
SMILESCc1ccc2cc(/C=C/C(=O)NC3=C(C(=O)O)CCCC3)ccc2n1
InChIInChI=1S/C20H20N2O3/c1-13-6-9-15-12-14(7-10-17(15)21-13)8-11-19(23)22-18-5-3-2-4-16(18)20(24)25/h6-12H,2-5H2,1H3,(H,22,23)(H,24,25)/b11-8+
InChIKeyUUEBKSCIYJNVNR-DHZHZOJOSA-N
MW336.39 g/mol
LogP3.59
Rot. Bonds4

About 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid (PubChem CID 90683377) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid
PubChem CID90683377
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid
SMILESCc1ccc2cc(/C=C/C(=O)NC3=C(C(=O)O)CCCC3)ccc2n1
InChIInChI=1S/C20H20N2O3/c1-13-6-9-15-12-14(7-10-17(15)21-13)8-11-19(23)22-18-5-3-2-4-16(18)20(24)25/h6-12H,2-5H2,1H3,(H,22,23)(H,24,25)/b11-8+
InChIKeyUUEBKSCIYJNVNR-DHZHZOJOSA-N
XLogP3.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-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 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid (CID 90683377) is 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid is Cc1ccc2cc(/C=C/C(=O)NC3=C(C(=O)O)CCCC3)ccc2n1.
What is the InChIKey of 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The InChIKey is UUEBKSCIYJNVNR-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-6-9-15-12-14(7-10-17(15)21-13)8-11-19(23)22-18-5-3-2-4-16(18)20(24)25/h6-12H,2-5H2,1H3,(H,22,23)(H,24,25)/b11-8+.
What are the key properties of 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-methylquinolin-6-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 90683377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).