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

C23H30N4O3 — CID 108848387

IUPACmethyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate
SMILESCCC(NC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H30N4O3/c1-3-21(19-9-8-17-6-4-5-7-18(17)14-19)25-22(28)20(15-24)16-26-10-12-27(13-11-26)23(29)30-2/h8-9,14,16,21H,3-7,10-13H2,1-2H3,(H,25,28)/b20-16-
InChIKeyPJMIAQMXRZBYQW-SILNSSARSA-N
MW410.52 g/mol
LogP2.92
Rot. Bonds5

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

methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate (PubChem CID 108848387) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate
PubChem CID108848387
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Namemethyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate
SMILESCCC(NC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H30N4O3/c1-3-21(19-9-8-17-6-4-5-7-18(17)14-19)25-22(28)20(15-24)16-26-10-12-27(13-11-26)23(29)30-2/h8-9,14,16,21H,3-7,10-13H2,1-2H3,(H,25,28)/b20-16-
InChIKeyPJMIAQMXRZBYQW-SILNSSARSA-N
XLogP2.92
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate
CID 108849133
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848312
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
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)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
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)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848222
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848055
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848275
(Z)-3-(butylamino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848071
(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848134
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of 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) is methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate is CCC(NC(=O)/C(C#N)=C\N1CCN(C(=O)OC)CC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate?
The InChIKey is PJMIAQMXRZBYQW-SILNSSARSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-21(19-9-8-17-6-4-5-7-18(17)14-19)25-22(28)20(15-24)16-26-10-12-27(13-11-26)23(29)30-2/h8-9,14,16,21H,3-7,10-13H2,1-2H3,(H,25,28)/b20-16-.
What are the key properties of methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108848387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).