3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile

C21H22N2O3 — CID 110635813

IUPAC3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C21H22N2O3/c1-21(2)13-23(20(24)15-7-5-6-14(8-15)11-22)12-16-9-18(25-3)19(26-4)10-17(16)21/h5-10H,12-13H2,1-4H3
InChIKeyAXJHHEIHHYWROK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.51
Rot. Bonds3

About 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile

3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile (PubChem CID 110635813) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile
PubChem CID110635813
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C21H22N2O3/c1-21(2)13-23(20(24)15-7-5-6-14(8-15)11-22)12-16-9-18(25-3)19(26-4)10-17(16)21/h5-10H,12-13H2,1-4H3
InChIKeyAXJHHEIHHYWROK-UHFFFAOYSA-N
XLogP3.51
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile
CID 110635764
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
CID 110635807
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile
CID 129485781
3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 122330771
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
1-(3-cyanobenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151815
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108740098
1-(3-cyanobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38646862

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile?
The IUPAC name of 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile (CID 110635813) is 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile.
What is the SMILES notation for 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile?
The canonical SMILES for 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile is COc1cc2c(cc1OC)C(C)(C)CN(C(=O)c1cccc(C#N)c1)C2.
What is the InChIKey of 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile?
The InChIKey is AXJHHEIHHYWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2)13-23(20(24)15-7-5-6-14(8-15)11-22)12-16-9-18(25-3)19(26-4)10-17(16)21/h5-10H,12-13H2,1-4H3.
What are the key properties of 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile?
3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile is sourced from PubChem (CID 110635813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).