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

C19H17NO4 — CID 82579638

IUPAC2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CC2)C1c1ccc(O)cc1
InChIInChI=1S/C19H17NO4/c21-13-9-5-11(6-10-13)17-16(19(23)24)14-3-1-2-4-15(14)18(22)20(17)12-7-8-12/h1-6,9-10,12,16-17,21H,7-8H2,(H,23,24)
InChIKeyWYYXDELXWWFBKE-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.92
Rot. Bonds3

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

2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 82579638) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID82579638
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CC2)C1c1ccc(O)cc1
InChIInChI=1S/C19H17NO4/c21-13-9-5-11(6-10-13)17-16(19(23)24)14-3-1-2-4-15(14)18(22)20(17)12-7-8-12/h1-6,9-10,12,16-17,21H,7-8H2,(H,23,24)
InChIKeyWYYXDELXWWFBKE-UHFFFAOYSA-N
XLogP2.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 82579638) is 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(C2CC2)C1c1ccc(O)cc1.
What is the InChIKey of 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is WYYXDELXWWFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c21-13-9-5-11(6-10-13)17-16(19(23)24)14-3-1-2-4-15(14)18(22)20(17)12-7-8-12/h1-6,9-10,12,16-17,21H,7-8H2,(H,23,24).
What are the key properties of 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 82579638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).