2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C22H22N2O4 — CID 3086848

IUPAC2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2ccccc2c(=O)n1CCN1CCOCC1
InChIInChI=1S/C22H22N2O4/c25-21-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)20(22(26)27)24(21)11-10-23-12-14-28-15-13-23/h1-9H,10-15H2,(H,26,27)
InChIKeyYIKAXGNRNDTHQI-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.70
Rot. Bonds5

About 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 3086848) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID3086848
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2ccccc2c(=O)n1CCN1CCOCC1
InChIInChI=1S/C22H22N2O4/c25-21-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)20(22(26)27)24(21)11-10-23-12-14-28-15-13-23/h1-9H,10-15H2,(H,26,27)
InChIKeyYIKAXGNRNDTHQI-UHFFFAOYSA-N
XLogP2.70
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 3086848) is 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)c2ccccc2c(=O)n1CCN1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is YIKAXGNRNDTHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)20(22(26)27)24(21)11-10-23-12-14-28-15-13-23/h1-9H,10-15H2,(H,26,27).
What are the key properties of 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 3086848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).