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

C22H19NO5 — CID 2826345

IUPAC2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C22H19NO5/c1-27-15-10-8-14(9-11-15)20-19(22(25)26)17-6-2-3-7-18(17)21(24)23(20)13-16-5-4-12-28-16/h2-12,19-20H,13H2,1H3,(H,25,26)
InChIKeyHMYLMANNHRRXRU-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.85
Rot. Bonds5

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

2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 2826345) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID2826345
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C22H19NO5/c1-27-15-10-8-14(9-11-15)20-19(22(25)26)17-6-2-3-7-18(17)21(24)23(20)13-16-5-4-12-28-16/h2-12,19-20H,13H2,1H3,(H,25,26)
InChIKeyHMYLMANNHRRXRU-UHFFFAOYSA-N
XLogP3.85
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 2826345) is 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is HMYLMANNHRRXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-27-15-10-8-14(9-11-15)20-19(22(25)26)17-6-2-3-7-18(17)21(24)23(20)13-16-5-4-12-28-16/h2-12,19-20H,13H2,1H3,(H,25,26).
What are the key properties of 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 2826345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).