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

C25H28N2O5 — CID 59579394

IUPAC2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCOc1cc(CC(=O)Nc2cccc3c(=O)n(CC4CCOCC4)ccc23)cc(OC)c1
InChIInChI=1S/C25H28N2O5/c1-30-19-12-18(13-20(15-19)31-2)14-24(28)26-23-5-3-4-22-21(23)6-9-27(25(22)29)16-17-7-10-32-11-8-17/h3-6,9,12-13,15,17H,7-8,10-11,14,16H2,1-2H3,(H,26,28)
InChIKeyGLCDMXGJZRAICX-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.63
Rot. Bonds7

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

2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 59579394) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID59579394
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCOc1cc(CC(=O)Nc2cccc3c(=O)n(CC4CCOCC4)ccc23)cc(OC)c1
InChIInChI=1S/C25H28N2O5/c1-30-19-12-18(13-20(15-19)31-2)14-24(28)26-23-5-3-4-22-21(23)6-9-27(25(22)29)16-17-7-10-32-11-8-17/h3-6,9,12-13,15,17H,7-8,10-11,14,16H2,1-2H3,(H,26,28)
InChIKeyGLCDMXGJZRAICX-UHFFFAOYSA-N
XLogP3.63
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579373
2-(1-benzothiophen-3-yl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579765
3-(2-methylphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579417
2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 70993284
2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579714
2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 143544514
N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
CID 59579525
2-(2,5-dimethoxyphenyl)-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515750
5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one
CID 161446185
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-(3,5-dimethylphenyl)acetamide
CID 59579540
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579731

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 59579394) is 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is COc1cc(CC(=O)Nc2cccc3c(=O)n(CC4CCOCC4)ccc23)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is GLCDMXGJZRAICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-19-12-18(13-20(15-19)31-2)14-24(28)26-23-5-3-4-22-21(23)6-9-27(25(22)29)16-17-7-10-32-11-8-17/h3-6,9,12-13,15,17H,7-8,10-11,14,16H2,1-2H3,(H,26,28).
What are the key properties of 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 436.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).