3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C24H28N2O5 — CID 3241439

IUPAC3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C24H28N2O5/c1-2-31-18-9-7-17(8-10-18)22-21(24(28)29)19-5-3-4-6-20(19)23(27)26(22)12-11-25-13-15-30-16-14-25/h3-10,21-22H,2,11-16H2,1H3,(H,28,29)
InChIKeyBPLQQECAZCKOIZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.78
Rot. Bonds7

About 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3241439) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3241439
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C24H28N2O5/c1-2-31-18-9-7-17(8-10-18)22-21(24(28)29)19-5-3-4-6-20(19)23(27)26(22)12-11-25-13-15-30-16-14-25/h3-10,21-22H,2,11-16H2,1H3,(H,28,29)
InChIKeyBPLQQECAZCKOIZ-UHFFFAOYSA-N
XLogP2.78
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3241439) is 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is BPLQQECAZCKOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-2-31-18-9-7-17(8-10-18)22-21(24(28)29)19-5-3-4-6-20(19)23(27)26(22)12-11-25-13-15-30-16-14-25/h3-10,21-22H,2,11-16H2,1H3,(H,28,29).
What are the key properties of 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3241439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).