3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione

C25H23NO5 — CID 91420211

IUPAC3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C25H23NO5/c1-16(27)26-14-13-18-9-5-6-10-19(18)20(26)15-21(28)23-24(29)22(31-25(23)30)12-11-17-7-3-2-4-8-17/h2-10,13-14,20,22-23H,11-12,15H2,1H3
InChIKeyKVTFYLDKRWKEBA-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.26
Rot. Bonds6

About 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione

3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 91420211) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID91420211
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C25H23NO5/c1-16(27)26-14-13-18-9-5-6-10-19(18)20(26)15-21(28)23-24(29)22(31-25(23)30)12-11-17-7-3-2-4-8-17/h2-10,13-14,20,22-23H,11-12,15H2,1H3
InChIKeyKVTFYLDKRWKEBA-UHFFFAOYSA-N
XLogP3.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione with MolForge

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Related Compounds

Ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate
CID 102481486
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11176137
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11258128
methyl (6R)-1,6-dibenzyl-2,4-dioxo3-piperidine carboxylate
CID 54410746
Benzyl 1-(4-methoxy-2,4-dioxobutyl)isoquinoline-2(1H)-carboxylate
CID 67308641
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one
CID 69134288
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one
CID 69134349
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
CID 90865904
tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90934838
tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91256140
1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid
CID 91516403
ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate
CID 10317122

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione (CID 91420211) is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione is CC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CCc2ccccc2)C1=O.
What is the InChIKey of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is KVTFYLDKRWKEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16(27)26-14-13-18-9-5-6-10-19(18)20(26)15-21(28)23-24(29)22(31-25(23)30)12-11-17-7-3-2-4-8-17/h2-10,13-14,20,22-23H,11-12,15H2,1H3.
What are the key properties of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione?
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 417.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 91420211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).