4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid

C16H19NO4 — CID 71089934

IUPAC4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2CCc3cc(O)ccc3C2=O)CC1
InChIInChI=1S/C16H19NO4/c18-13-5-6-14-11(9-13)7-8-17(15(14)19)12-3-1-10(2-4-12)16(20)21/h5-6,9-10,12,18H,1-4,7-8H2,(H,20,21)
InChIKeyDNFQWWGZNWJJSU-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.03
Rot. Bonds2

About 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid

4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 71089934) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid
PubChem CID71089934
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2CCc3cc(O)ccc3C2=O)CC1
InChIInChI=1S/C16H19NO4/c18-13-5-6-14-11(9-13)7-8-17(15(14)19)12-3-1-10(2-4-12)16(20)21/h5-6,9-10,12,18H,1-4,7-8H2,(H,20,21)
InChIKeyDNFQWWGZNWJJSU-UHFFFAOYSA-N
XLogP2.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid (CID 71089934) is 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2CCc3cc(O)ccc3C2=O)CC1.
What is the InChIKey of 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is DNFQWWGZNWJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-13-5-6-14-11(9-13)7-8-17(15(14)19)12-3-1-10(2-4-12)16(20)21/h5-6,9-10,12,18H,1-4,7-8H2,(H,20,21).
What are the key properties of 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71089934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).