2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide

C25H29N3O5 — CID 59579373

IUPAC2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCOc1cc(CC(=O)Nc2cccc3c(=O)n(CCN4CCOCC4)ccc23)cc(OC)c1
InChIInChI=1S/C25H29N3O5/c1-31-19-14-18(15-20(17-19)32-2)16-24(29)26-23-5-3-4-22-21(23)6-7-28(25(22)30)9-8-27-10-12-33-13-11-27/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,26,29)
InChIKeyKEJBYJLKGUGLPA-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.53
Rot. Bonds8

About 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide

2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 59579373) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID59579373
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCOc1cc(CC(=O)Nc2cccc3c(=O)n(CCN4CCOCC4)ccc23)cc(OC)c1
InChIInChI=1S/C25H29N3O5/c1-31-19-14-18(15-20(17-19)32-2)16-24(29)26-23-5-3-4-22-21(23)6-7-28(25(22)30)9-8-27-10-12-33-13-11-27/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,26,29)
InChIKeyKEJBYJLKGUGLPA-UHFFFAOYSA-N
XLogP2.53
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579394
2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579714
3-(3-chlorophenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579651
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579483
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579731
2-(2,5-dimethoxyphenyl)-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515750
2-(4-methoxy-3-methylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
CID 59579377
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-3-(2-methoxyphenyl)propanamide
CID 59579676
5-[2-(3-methoxyphenyl)ethylamino]-2-propylisoquinolin-1-one
CID 90668094
3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579428

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 59579373) is 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide is COc1cc(CC(=O)Nc2cccc3c(=O)n(CCN4CCOCC4)ccc23)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is KEJBYJLKGUGLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-31-19-14-18(15-20(17-19)32-2)16-24(29)26-23-5-3-4-22-21(23)6-7-28(25(22)30)9-8-27-10-12-33-13-11-27/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,26,29).
What are the key properties of 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 451.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).