2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C18H21N3O3 — CID 108834743

IUPAC2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C18H21N3O3/c1-12(2)16(18(23)24)20-11-14(10-19)17(22)21-9-5-7-13-6-3-4-8-15(13)21/h3-4,6,8,11-12,16,20H,5,7,9H2,1-2H3,(H,23,24)/b14-11-
InChIKeyNUVNAWOTJSXARS-KAMYIIQDSA-N
MW327.38 g/mol
LogP2.07
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108834743) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108834743
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C18H21N3O3/c1-12(2)16(18(23)24)20-11-14(10-19)17(22)21-9-5-7-13-6-3-4-8-15(13)21/h3-4,6,8,11-12,16,20H,5,7,9H2,1-2H3,(H,23,24)/b14-11-
InChIKeyNUVNAWOTJSXARS-KAMYIIQDSA-N
XLogP2.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
(Z)-3-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(Z)-3-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834941
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108834824
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895
(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834915

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108834743) is 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CC(C)C(N/C=C(/C#N)C(=O)N1CCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The InChIKey is NUVNAWOTJSXARS-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)16(18(23)24)20-11-14(10-19)17(22)21-9-5-7-13-6-3-4-8-15(13)21/h3-4,6,8,11-12,16,20H,5,7,9H2,1-2H3,(H,23,24)/b14-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108834743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).