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

C24H28N2O6 — CID 90865904

IUPAC3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CCCN2CCOCC2)C1=O
InChIInChI=1S/C24H28N2O6/c1-16(27)26-10-8-17-5-2-3-6-18(17)19(26)15-20(28)22-23(29)21(32-24(22)30)7-4-9-25-11-13-31-14-12-25/h2-3,5-6,8,10,19,21-22H,4,7,9,11-15H2,1H3
InChIKeyRODKQBHPTUTBMF-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.74
Rot. Bonds7

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

3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione (PubChem CID 90865904) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
PubChem CID90865904
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CCCN2CCOCC2)C1=O
InChIInChI=1S/C24H28N2O6/c1-16(27)26-10-8-17-5-2-3-6-18(17)19(26)15-20(28)22-23(29)21(32-24(22)30)7-4-9-25-11-13-31-14-12-25/h2-3,5-6,8,10,19,21-22H,4,7,9,11-15H2,1H3
InChIKeyRODKQBHPTUTBMF-UHFFFAOYSA-N
XLogP1.74
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
CID 102482111
chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
CID 139038382
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
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one
CID 69134435
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
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
CID 91420211
ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate
CID 140857543
(2-morpholin-4-yl-2-oxoethyl) 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 8411384
(2-morpholin-4-yl-2-oxoethyl) 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 8411385
methyl (2R,4S,5S)-5-(dibenzylamino)-4-[di(propan-2-yl)carbamoyloxy]-7-methyl-3-oxo-2-propan-2-yloctanoate
CID 11017217

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione (CID 90865904) is 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione is CC(=O)N1C=Cc2ccccc2C1CC(=O)C1C(=O)OC(CCCN2CCOCC2)C1=O.
What is the InChIKey of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
The InChIKey is RODKQBHPTUTBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-16(27)26-10-8-17-5-2-3-6-18(17)19(26)15-20(28)22-23(29)21(32-24(22)30)7-4-9-25-11-13-31-14-12-25/h2-3,5-6,8,10,19,21-22H,4,7,9,11-15H2,1H3.
What are the key properties of 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione?
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione has a molecular weight of 440.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 90865904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).