N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

C20H19N3O2 — CID 135359138

IUPACN-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESN#CCC(=O)N1CCc2cc(C(=O)NCc3ccccc3)ccc2C1
InChIInChI=1S/C20H19N3O2/c21-10-8-19(24)23-11-9-16-12-17(6-7-18(16)14-23)20(25)22-13-15-4-2-1-3-5-15/h1-7,12H,8-9,11,13-14H2,(H,22,25)
InChIKeyXQRKMRWTWNDZQU-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.41
Rot. Bonds4

About N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 135359138) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID135359138
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC NameN-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESN#CCC(=O)N1CCc2cc(C(=O)NCc3ccccc3)ccc2C1
InChIInChI=1S/C20H19N3O2/c21-10-8-19(24)23-11-9-16-12-17(6-7-18(16)14-23)20(25)22-13-15-4-2-1-3-5-15/h1-7,12H,8-9,11,13-14H2,(H,22,25)
InChIKeyXQRKMRWTWNDZQU-UHFFFAOYSA-N
XLogP2.41
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 58277930
2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
CID 87188952
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
3-[3-[(2-phenylacetyl)amino]propanoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167768619
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
CID 110371006
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-benzyl-4-[[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]methyl]benzamide
CID 11268773
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 135359138) is N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is N#CCC(=O)N1CCc2cc(C(=O)NCc3ccccc3)ccc2C1.
What is the InChIKey of N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is XQRKMRWTWNDZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c21-10-8-19(24)23-11-9-16-12-17(6-7-18(16)14-23)20(25)22-13-15-4-2-1-3-5-15/h1-7,12H,8-9,11,13-14H2,(H,22,25).
What are the key properties of N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 135359138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).