benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H16N2O2 — CID 133059107

IUPACbenzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#Cc1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H16N2O2/c19-11-15-6-7-17-12-20(9-8-16(17)10-15)18(21)22-13-14-4-2-1-3-5-14/h1-7,10H,8-9,12-13H2
InChIKeyWXTRZKXNDHUICE-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.25
Rot. Bonds2

About benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 133059107) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID133059107
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Namebenzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#Cc1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H16N2O2/c19-11-15-6-7-17-12-20(9-8-16(17)10-15)18(21)22-13-14-4-2-1-3-5-14/h1-7,10H,8-9,12-13H2
InChIKeyWXTRZKXNDHUICE-UHFFFAOYSA-N
XLogP3.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910

Frequently Asked Questions

What is the IUPAC name of benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 133059107) is benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate is N#Cc1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WXTRZKXNDHUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-11-15-6-7-17-12-20(9-8-16(17)10-15)18(21)22-13-14-4-2-1-3-5-14/h1-7,10H,8-9,12-13H2.
What are the key properties of benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 133059107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).