ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate

C20H18N2O2 — CID 11702474

IUPACethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1(C#N)Cc1ccccc1
InChIInChI=1S/C20H18N2O2/c1-2-24-19(23)22-13-12-17-10-6-7-11-18(17)20(22,15-21)14-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3
InChIKeyVXXUBWZMUUHMRL-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.09
Rot. Bonds3

About ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate

ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate (PubChem CID 11702474) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate
PubChem CID11702474
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Nameethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1(C#N)Cc1ccccc1
InChIInChI=1S/C20H18N2O2/c1-2-24-19(23)22-13-12-17-10-6-7-11-18(17)20(22,15-21)14-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3
InChIKeyVXXUBWZMUUHMRL-UHFFFAOYSA-N
XLogP4.09
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate
CID 102304630
ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate
CID 86230595
ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
CID 11347257
ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
CID 11150809
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate
CID 25148981
ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
CID 100957389
1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
CID 160518794
(1S,10bR)-10b-benzyl-1-ethyl-1,2-dihydroimidazo[5,1-a]isoquinolin-3-one
CID 25149171
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate
CID 15273056

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate (CID 11702474) is ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2C1(C#N)Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate?
The InChIKey is VXXUBWZMUUHMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-2-24-19(23)22-13-12-17-10-6-7-11-18(17)20(22,15-21)14-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate?
ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate is sourced from PubChem (CID 11702474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).