5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C22H22N2O6 — CID 68683176

IUPAC5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESCOCCOc1ccccc1-c1cc2ccc(N3CC(CO)OC3=O)cc2c(=O)[nH]1
InChIInChI=1S/C22H22N2O6/c1-28-8-9-29-20-5-3-2-4-17(20)19-10-14-6-7-15(11-18(14)21(26)23-19)24-12-16(13-25)30-22(24)27/h2-7,10-11,16,25H,8-9,12-13H2,1H3,(H,23,26)
InChIKeyCIPYQYUCNZGOBZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.54
Rot. Bonds7

About 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 68683176) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID68683176
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESCOCCOc1ccccc1-c1cc2ccc(N3CC(CO)OC3=O)cc2c(=O)[nH]1
InChIInChI=1S/C22H22N2O6/c1-28-8-9-29-20-5-3-2-4-17(20)19-10-14-6-7-15(11-18(14)21(26)23-19)24-12-16(13-25)30-22(24)27/h2-7,10-11,16,25H,8-9,12-13H2,1H3,(H,23,26)
InChIKeyCIPYQYUCNZGOBZ-UHFFFAOYSA-N
XLogP2.54
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[[[[4-[(2S)-3-Hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]amino]carbonyl]amino]benzoic acid
CID 44392230
3-[5-[[2-(2-Methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 2221584
2-[3-(dibutylamino)-2-hydroxypropoxy]-N-phenylbenzamide
CID 2880981
2-[3-(dipropylamino)-2-hydroxypropoxy]-N-phenylbenzamide
CID 3504865
2-(3-Dipropylamino-2-hydroxy-propoxy)-N-phenyl-benzamide
CID 16682516
N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]benzamide;hydrochloride
CID 49861313
N-[4-[2-[[(2S)-3-(2-ethylphenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]benzamide
CID 145982668
N-[4-[2-[[(2S)-3-[3-(acetamidomethyl)phenoxy]-2-hydroxypropyl]amino]ethyl]phenyl]benzamide
CID 145984792
N-((2S,3R)-4-(2-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10369729
N-[[(5S)-3-[(6E)-6-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-5-oxo-8,9-dihydro-7H-benzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44418428
1(2H)-Isoquinolinone, 4-(3-((2-(4-aminophenoxy)-1-methylethyl)amino)-2-hydroxypropoxy)-
CID 3022196
3-(5-{[(4-methylphenoxy)acetyl]amino}-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2975013

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 68683176) is 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is COCCOc1ccccc1-c1cc2ccc(N3CC(CO)OC3=O)cc2c(=O)[nH]1.
What is the InChIKey of 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is CIPYQYUCNZGOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-28-8-9-29-20-5-3-2-4-17(20)19-10-14-6-7-15(11-18(14)21(26)23-19)24-12-16(13-25)30-22(24)27/h2-7,10-11,16,25H,8-9,12-13H2,1H3,(H,23,26).
What are the key properties of 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 410.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)phenyl]-1-oxo-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68683176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).