2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide

C25H29N3O4 — CID 59579714

IUPAC2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C25H29N3O4/c1-2-32-20-8-6-19(7-9-20)18-24(29)26-23-5-3-4-22-21(23)10-11-28(25(22)30)13-12-27-14-16-31-17-15-27/h3-11H,2,12-18H2,1H3,(H,26,29)
InChIKeyACNHENCDLFZTDH-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.91
Rot. Bonds8

About 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide

2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 59579714) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID59579714
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C25H29N3O4/c1-2-32-20-8-6-19(7-9-20)18-24(29)26-23-5-3-4-22-21(23)10-11-28(25(22)30)13-12-27-14-16-31-17-15-27/h3-11H,2,12-18H2,1H3,(H,26,29)
InChIKeyACNHENCDLFZTDH-UHFFFAOYSA-N
XLogP2.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 59579714) is 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide is CCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CCN4CCOCC4)ccc23)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is ACNHENCDLFZTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-32-20-8-6-19(7-9-20)18-24(29)26-23-5-3-4-22-21(23)10-11-28(25(22)30)13-12-27-14-16-31-17-15-27/h3-11H,2,12-18H2,1H3,(H,26,29).
What are the key properties of 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 435.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).