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

C19H20N2O2 — CID 4901222

IUPAC4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H20N2O2/c1-22-18-9-16-7-8-21(13-17(16)10-19(18)23-2)12-15-5-3-14(11-20)4-6-15/h3-6,9-10H,7-8,12-13H2,1-2H3
InChIKeyAZZKBDKGXLHLKF-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.13
Rot. Bonds4

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

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (PubChem CID 4901222) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
PubChem CID4901222
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H20N2O2/c1-22-18-9-16-7-8-21(13-17(16)10-19(18)23-2)12-15-5-3-14(11-20)4-6-15/h3-6,9-10H,7-8,12-13H2,1-2H3
InChIKeyAZZKBDKGXLHLKF-UHFFFAOYSA-N
XLogP3.13
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 90704573
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 87947050
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]indolizine-1-carbonitrile
CID 71899956
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
CID 94283341
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (CID 4901222) is 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is AZZKBDKGXLHLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-22-18-9-16-7-8-21(13-17(16)10-19(18)23-2)12-15-5-3-14(11-20)4-6-15/h3-6,9-10H,7-8,12-13H2,1-2H3.
What are the key properties of 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 4901222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).