3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile

C18H16N2O2 — CID 110726073

IUPAC3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C18H16N2O2/c1-22-17-6-5-16-12-20(8-7-14(16)10-17)18(21)15-4-2-3-13(9-15)11-19/h2-6,9-10H,7-8,12H2,1H3
InChIKeyBIGXWMWIMPATQH-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.77
Rot. Bonds2

About 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile

3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile (PubChem CID 110726073) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
PubChem CID110726073
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C18H16N2O2/c1-22-17-6-5-16-12-20(8-7-14(16)10-17)18(21)15-4-2-3-13(9-15)11-19/h2-6,9-10H,7-8,12H2,1H3
InChIKeyBIGXWMWIMPATQH-UHFFFAOYSA-N
XLogP2.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644273
3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile
CID 75529204
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
CID 71809004
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
The IUPAC name of 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile (CID 110726073) is 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile.
What is the SMILES notation for 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
The canonical SMILES for 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile is COc1ccc2c(c1)CCN(C(=O)c1cccc(C#N)c1)C2.
What is the InChIKey of 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
The InChIKey is BIGXWMWIMPATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-22-17-6-5-16-12-20(8-7-14(16)10-17)18(21)15-4-2-3-13(9-15)11-19/h2-6,9-10H,7-8,12H2,1H3.
What are the key properties of 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile is sourced from PubChem (CID 110726073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).