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

C20H22N2O2 — CID 7692709

IUPAC3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
SMILESCOc1cc2c(cc1OC)[C@H](C)N(Cc1cccc(C#N)c1)CC2
InChIInChI=1S/C20H22N2O2/c1-14-18-11-20(24-3)19(23-2)10-17(18)7-8-22(14)13-16-6-4-5-15(9-16)12-21/h4-6,9-11,14H,7-8,13H2,1-3H3/t14-/m0/s1
InChIKeyLGMQSQJSJKPBEY-AWEZNQCLSA-N
MW322.41 g/mol
LogP3.69
Rot. Bonds4

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

3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile (PubChem CID 7692709) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
PubChem CID7692709
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
SMILESCOc1cc2c(cc1OC)[C@H](C)N(Cc1cccc(C#N)c1)CC2
InChIInChI=1S/C20H22N2O2/c1-14-18-11-20(24-3)19(23-2)10-17(18)7-8-22(14)13-16-6-4-5-15(9-16)12-21/h4-6,9-11,14H,7-8,13H2,1-3H3/t14-/m0/s1
InChIKeyLGMQSQJSJKPBEY-AWEZNQCLSA-N
XLogP3.69
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
CID 114221055
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163032541
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile (CID 7692709) is 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile is COc1cc2c(cc1OC)[C@H](C)N(Cc1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile?
The InChIKey is LGMQSQJSJKPBEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-18-11-20(24-3)19(23-2)10-17(18)7-8-22(14)13-16-6-4-5-15(9-16)12-21/h4-6,9-11,14H,7-8,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile?
3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 7692709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).