ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate

C20H24N4O3 — CID 108834975

IUPACethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C20H24N4O3/c1-2-27-20(26)23-12-10-22(11-13-23)15-17(14-21)19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,15H,2,5,7,9-13H2,1H3/b17-15-
InChIKeyKJLQMCYLURBMJU-ICFOKQHNSA-N
MW368.44 g/mol
LogP2.15
Rot. Bonds3

About ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate

ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108834975) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108834975
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C20H24N4O3/c1-2-27-20(26)23-12-10-22(11-13-23)15-17(14-21)19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,15H,2,5,7,9-13H2,1H3/b17-15-
InChIKeyKJLQMCYLURBMJU-ICFOKQHNSA-N
XLogP2.15
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108834944
(Z)-3-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834941
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108835025
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-ethyl-6-methylanilino)prop-2-enenitrile
CID 108834757
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834974
(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-[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
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile
CID 108834866
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108834975) is ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCCc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is KJLQMCYLURBMJU-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-27-20(26)23-12-10-22(11-13-23)15-17(14-21)19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,15H,2,5,7,9-13H2,1H3/b17-15-.
What are the key properties of ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108834975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).