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

C21H23NO5 — CID 11176137

IUPAC3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C21H23NO5/c1-12(2)10-18-20(25)19(21(26)27-18)17(24)11-16-15-7-5-4-6-14(15)8-9-22(16)13(3)23/h4-9,12,16,18-19H,10-11H2,1-3H3
InChIKeyMITSPEFBNGIGNC-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.68
Rot. Bonds5

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

3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 11176137) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID11176137
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C21H23NO5/c1-12(2)10-18-20(25)19(21(26)27-18)17(24)11-16-15-7-5-4-6-14(15)8-9-22(16)13(3)23/h4-9,12,16,18-19H,10-11H2,1-3H3
InChIKeyMITSPEFBNGIGNC-UHFFFAOYSA-N
XLogP2.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.68
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-methylpropyl)oxolane-2,4-dione with MolForge

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Related Compounds

methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759882
methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
CID 16759895
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11258128
Methyl 5-[methyl(3-oxobutanoyl)amino]-3-oxo-5-phenylpentanoate
CID 58878449
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one
CID 69134288
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
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
CID 91420211
1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid
CID 91516403
ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate
CID 140857543
ethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]-4,6-dioxocyclohexane-1-carboxylate
CID 10317122
diethyl 2-acetyl-3-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]pentanedioate
CID 10409722

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione (CID 11176137) is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione is CC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CC(C)C)C1=O.
What is the InChIKey of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is MITSPEFBNGIGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-12(2)10-18-20(25)19(21(26)27-18)17(24)11-16-15-7-5-4-6-14(15)8-9-22(16)13(3)23/h4-9,12,16,18-19H,10-11H2,1-3H3.
What are the key properties of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione?
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 369.42 g/mol, XLogP of 2.68, 5 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-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11176137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).