3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide

C20H19N3O2 — CID 110371006

IUPAC3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H19N3O2/c21-13-15-4-3-7-17(12-15)20(25)22-10-8-19(24)23-11-9-16-5-1-2-6-18(16)14-23/h1-7,12H,8-11,14H2,(H,22,25)
InChIKeyRRKOYQGPHOZXEO-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.26
Rot. Bonds4

About 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide

3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide (PubChem CID 110371006) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
PubChem CID110371006
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H19N3O2/c21-13-15-4-3-7-17(12-15)20(25)22-10-8-19(24)23-11-9-16-5-1-2-6-18(16)14-23/h1-7,12H,8-11,14H2,(H,22,25)
InChIKeyRRKOYQGPHOZXEO-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
3-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 110712456
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
N-(3-cyanophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
CID 113157289
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide?
The IUPAC name of 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide (CID 110371006) is 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide?
The canonical SMILES for 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide is N#Cc1cccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide?
The InChIKey is RRKOYQGPHOZXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c21-13-15-4-3-7-17(12-15)20(25)22-10-8-19(24)23-11-9-16-5-1-2-6-18(16)14-23/h1-7,12H,8-11,14H2,(H,22,25).
What are the key properties of 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide?
3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide has a molecular weight of 333.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide is sourced from PubChem (CID 110371006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).