2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H16N2O4 — CID 175803508

IUPAC2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)c1ccc(C#N)cc1)C2C(=O)O
InChIInChI=1S/C19H16N2O4/c1-25-15-6-7-16-14(10-15)8-9-21(17(16)19(23)24)18(22)13-4-2-12(11-20)3-5-13/h2-7,10,17H,8-9H2,1H3,(H,23,24)
InChIKeyORQABVWRJAPQHR-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.39
Rot. Bonds3

About 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 175803508) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID175803508
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)c1ccc(C#N)cc1)C2C(=O)O
InChIInChI=1S/C19H16N2O4/c1-25-15-6-7-16-14(10-15)8-9-21(17(16)19(23)24)18(22)13-4-2-12(11-20)3-5-13/h2-7,10,17H,8-9H2,1H3,(H,23,24)
InChIKeyORQABVWRJAPQHR-UHFFFAOYSA-N
XLogP2.39
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75417478
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
4-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzonitrile
CID 54043297
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120520980
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 15684547
4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110289221

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 175803508) is 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1ccc2c(c1)CCN(C(=O)c1ccc(C#N)cc1)C2C(=O)O.
What is the InChIKey of 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is ORQABVWRJAPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-15-6-7-16-14(10-15)8-9-21(17(16)19(23)24)18(22)13-4-2-12(11-20)3-5-13/h2-7,10,17H,8-9H2,1H3,(H,23,24).
What are the key properties of 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 175803508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).