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

C19H19NO4 — CID 119195598

IUPAC2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c(C)c1
InChIInChI=1S/C19H19NO4/c1-12-9-15(24-2)7-8-16(12)18(21)20-11-14-6-4-3-5-13(14)10-17(20)19(22)23/h3-9,17H,10-11H2,1-2H3,(H,22,23)
InChIKeyZHCXOMOAFLCWRY-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.66
Rot. Bonds3

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

2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195598) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195598
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c(C)c1
InChIInChI=1S/C19H19NO4/c1-12-9-15(24-2)7-8-16(12)18(21)20-11-14-6-4-3-5-13(14)10-17(20)19(22)23/h3-9,17H,10-11H2,1-2H3,(H,22,23)
InChIKeyZHCXOMOAFLCWRY-UHFFFAOYSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727
2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 139010435
(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124691341
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125153411
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124693385
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195598) is 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ZHCXOMOAFLCWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-9-15(24-2)7-8-16(12)18(21)20-11-14-6-4-3-5-13(14)10-17(20)19(22)23/h3-9,17H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).