3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile

C16H22N2O2 — CID 94283341

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
SMILESCOc1cc2c(cc1OC)CN(CC(C)(C)C#N)CC2
InChIInChI=1S/C16H22N2O2/c1-16(2,10-17)11-18-6-5-12-7-14(19-3)15(20-4)8-13(12)9-18/h7-8H,5-6,9,11H2,1-4H3
InChIKeyHSGNPPRCBLFTPM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.61
Rot. Bonds4

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile (PubChem CID 94283341) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
PubChem CID94283341
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
SMILESCOc1cc2c(cc1OC)CN(CC(C)(C)C#N)CC2
InChIInChI=1S/C16H22N2O2/c1-16(2,10-17)11-18-6-5-12-7-14(19-3)15(20-4)8-13(12)9-18/h7-8H,5-6,9,11H2,1-4H3
InChIKeyHSGNPPRCBLFTPM-UHFFFAOYSA-N
XLogP2.61
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-amine
CID 79811611
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-2-amine
CID 60853318
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
CID 62276756
7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 168846390
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
2-(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279846
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-1-ol
CID 64791802
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile (CID 94283341) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile is COc1cc2c(cc1OC)CN(CC(C)(C)C#N)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile?
The InChIKey is HSGNPPRCBLFTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,10-17)11-18-6-5-12-7-14(19-3)15(20-4)8-13(12)9-18/h7-8H,5-6,9,11H2,1-4H3.
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 94283341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).