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

C19H21N3O2 — CID 30636730

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(c1nc(C)cc(C)c1C#N)CC2
InChIInChI=1S/C19H21N3O2/c1-12-7-13(2)21-19(16(12)10-20)22-6-5-14-8-17(23-3)18(24-4)9-15(14)11-22/h7-9H,5-6,11H2,1-4H3
InChIKeyOKRQVWDTTQZVQW-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.15
Rot. Bonds3

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

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 30636730) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID30636730
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(c1nc(C)cc(C)c1C#N)CC2
InChIInChI=1S/C19H21N3O2/c1-12-7-13(2)21-19(16(12)10-20)22-6-5-14-8-17(23-3)18(24-4)9-15(14)11-22/h7-9H,5-6,11H2,1-4H3
InChIKeyOKRQVWDTTQZVQW-UHFFFAOYSA-N
XLogP3.15
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile (CID 30636730) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile is COc1cc2c(cc1OC)CN(c1nc(C)cc(C)c1C#N)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is OKRQVWDTTQZVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-12-7-13(2)21-19(16(12)10-20)22-6-5-14-8-17(23-3)18(24-4)9-15(14)11-22/h7-9H,5-6,11H2,1-4H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 30636730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).