3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile

C20H21N3O3 — CID 109005500

IUPAC3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNc1cccc(C#N)c1)CC2
InChIInChI=1S/C20H21N3O3/c1-25-18-9-15-6-7-23(13-16(15)10-19(18)26-2)20(24)12-22-17-5-3-4-14(8-17)11-21/h3-5,8-10,22H,6-7,12-13H2,1-2H3
InChIKeyQFGRTANMOMMKGZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.57
Rot. Bonds5

About 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile

3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 109005500) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID109005500
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNc1cccc(C#N)c1)CC2
InChIInChI=1S/C20H21N3O3/c1-25-18-9-15-6-7-23(13-16(15)10-19(18)26-2)20(24)12-22-17-5-3-4-14(8-17)11-21/h3-5,8-10,22H,6-7,12-13H2,1-2H3
InChIKeyQFGRTANMOMMKGZ-UHFFFAOYSA-N
XLogP2.57
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
CID 109005463
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methoxybenzamide
CID 110370967
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
CID 109005444
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109031238
N-(4-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986354
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile (CID 109005500) is 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile is COc1cc2c(cc1OC)CN(C(=O)CNc1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is QFGRTANMOMMKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-18-9-15-6-7-23(13-16(15)10-19(18)26-2)20(24)12-22-17-5-3-4-14(8-17)11-21/h3-5,8-10,22H,6-7,12-13H2,1-2H3.
What are the key properties of 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile?
3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 109005500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).