2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C20H21NO4 — CID 120689236

IUPAC2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1C
InChIInChI=1S/C20H21NO4/c1-12-8-15(9-13(2)18(12)25-3)19(22)21-10-14-6-4-5-7-16(14)17(11-21)20(23)24/h4-9,17H,10-11H2,1-3H3,(H,23,24)
InChIKeyCDNMOOSSZMZQGK-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.14
Rot. Bonds3

About 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120689236) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120689236
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1C
InChIInChI=1S/C20H21NO4/c1-12-8-15(9-13(2)18(12)25-3)19(22)21-10-14-6-4-5-7-16(14)17(11-21)20(23)24/h4-9,17H,10-11H2,1-3H3,(H,23,24)
InChIKeyCDNMOOSSZMZQGK-UHFFFAOYSA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534017
2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689239
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262900
2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689229
2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263257
(4S)-2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 129466708
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689256
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120689236) is 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is COc1c(C)cc(C(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1C.
What is the InChIKey of 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is CDNMOOSSZMZQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-8-15(9-13(2)18(12)25-3)19(22)21-10-14-6-4-5-7-16(14)17(11-21)20(23)24/h4-9,17H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120689236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).