4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one

C24H28N2O6 — CID 69134435

IUPAC4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CCCN2CCOCC2)OC1=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/h2-3,5-6,8,10,19,21,29H,4,7,9,11-15H2,1H3
InChIKeyCQUFKZXWQDOUDY-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.37
Rot. Bonds7

About 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one

4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one (PubChem CID 69134435) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one
PubChem CID69134435
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CCCN2CCOCC2)OC1=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/h2-3,5-6,8,10,19,21,29H,4,7,9,11-15H2,1H3
InChIKeyCQUFKZXWQDOUDY-UHFFFAOYSA-N
XLogP2.37
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one?
The IUPAC name of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one (CID 69134435) is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one.
What is the SMILES notation for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one?
The canonical SMILES for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one is CC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CCCN2CCOCC2)OC1=O.
What is the InChIKey of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one?
The InChIKey is CQUFKZXWQDOUDY-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/h2-3,5-6,8,10,19,21,29H,4,7,9,11-15H2,1H3.
What are the key properties of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one?
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one has a molecular weight of 440.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69134435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).