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

C27H29N3O5 — CID 108848204

IUPACdimethyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCCC(NC(=O)/C(C#N)=C\Nc1cc(C(=O)OC)ccc1C(=O)OC)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H29N3O5/c1-4-23(19-10-9-17-7-5-6-8-18(17)13-19)30-25(31)21(15-28)16-29-24-14-20(26(32)34-2)11-12-22(24)27(33)35-3/h9-14,16,23,29H,4-8H2,1-3H3,(H,30,31)/b21-16-
InChIKeyNQJPURPUDLFRJU-PGMHBOJBSA-N
MW475.55 g/mol
LogP4.23
Rot. Bonds8

About 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

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 (PubChem CID 108848204) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzene-1,4-dicarboxylate
PubChem CID108848204
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Namedimethyl 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCCC(NC(=O)/C(C#N)=C\Nc1cc(C(=O)OC)ccc1C(=O)OC)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H29N3O5/c1-4-23(19-10-9-17-7-5-6-8-18(17)13-19)30-25(31)21(15-28)16-29-24-14-20(26(32)34-2)11-12-22(24)27(33)35-3/h9-14,16,23,29H,4-8H2,1-3H3,(H,30,31)/b21-16-
InChIKeyNQJPURPUDLFRJU-PGMHBOJBSA-N
XLogP4.23
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848055
(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
(Z)-3-(butylamino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848071
(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-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848256
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848165
(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848134
methyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]benzoate
CID 108848986
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)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848275
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(NC(=O)/C(C#N)=C\Nc1cc(C(=O)OC)ccc1C(=O)OC)c1ccc2c(c1)CCCC2.
What is the InChIKey of 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?
The InChIKey is NQJPURPUDLFRJU-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-4-23(19-10-9-17-7-5-6-8-18(17)13-19)30-25(31)21(15-28)16-29-24-14-20(26(32)34-2)11-12-22(24)27(33)35-3/h9-14,16,23,29H,4-8H2,1-3H3,(H,30,31)/b21-16-.
What are the key properties of 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?
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 has a molecular weight of 475.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108848204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).