ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate

C25H34N4O3 — CID 108848294

IUPACethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NC(CC)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C25H34N4O3/c1-3-23(20-10-9-18-7-5-6-8-19(18)15-20)28-24(30)21(16-26)17-27-22-11-13-29(14-12-22)25(31)32-4-2/h9-10,15,17,22-23,27H,3-8,11-14H2,1-2H3,(H,28,30)/b21-17-
InChIKeyODUAKBOBKYOUDL-FXBPSFAMSA-N
MW438.57 g/mol
LogP3.75
Rot. Bonds7

About ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate

ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108848294) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID108848294
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NC(CC)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C25H34N4O3/c1-3-23(20-10-9-18-7-5-6-8-19(18)15-20)28-24(30)21(16-26)17-27-22-11-13-29(14-12-22)25(31)32-4-2/h9-10,15,17,22-23,27H,3-8,11-14H2,1-2H3,(H,28,30)/b21-17-
InChIKeyODUAKBOBKYOUDL-FXBPSFAMSA-N
XLogP3.75
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
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-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate
CID 108848387
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848222
(Z)-3-(butylamino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848071
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848165
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848318
methyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzoate
CID 108848119
(Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848256
dimethyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108848204
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848055
(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848022
ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108839770
ethyl 4-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108833075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate (CID 108848294) is ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C=C(/C#N)C(=O)NC(CC)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is ODUAKBOBKYOUDL-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-3-23(20-10-9-18-7-5-6-8-19(18)15-20)28-24(30)21(16-26)17-27-22-11-13-29(14-12-22)25(31)32-4-2/h9-10,15,17,22-23,27H,3-8,11-14H2,1-2H3,(H,28,30)/b21-17-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108848294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).