2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C20H19NO4 — CID 110457451

IUPAC2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)c2ccccc2C(=O)N1C1CC1
InChIInChI=1S/C20H19NO4/c1-25-16-9-5-4-8-15(16)18-17(20(23)24)13-6-2-3-7-14(13)19(22)21(18)12-10-11-12/h2-9,12,17-18H,10-11H2,1H3,(H,23,24)
InChIKeyGJNYKXCGPKZZRY-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.22
Rot. Bonds4

About 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 110457451) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID110457451
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)c2ccccc2C(=O)N1C1CC1
InChIInChI=1S/C20H19NO4/c1-25-16-9-5-4-8-15(16)18-17(20(23)24)13-6-2-3-7-14(13)19(22)21(18)12-10-11-12/h2-9,12,17-18H,10-11H2,1H3,(H,23,24)
InChIKeyGJNYKXCGPKZZRY-UHFFFAOYSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457456
2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579638
(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384
(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071387
2-cyclopentyl-1-oxo-3-(1H-pyrrol-2-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579673
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457479
(3S,4S)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019803
(3S,4R)-2-cyclopropyl-N-(4-methoxyphenyl)-3-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93019801
2-cyclohexyl-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15997544

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 110457451) is 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1ccccc1C1C(C(=O)O)c2ccccc2C(=O)N1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is GJNYKXCGPKZZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-25-16-9-5-4-8-15(16)18-17(20(23)24)13-6-2-3-7-14(13)19(22)21(18)12-10-11-12/h2-9,12,17-18H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 110457451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).