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

C25H23NO5 — CID 69134349

IUPAC4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CCc2ccccc2)OC1=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/h2-10,13-14,20,22,29H,11-12,15H2,1H3
InChIKeyQYHURVPJBORPKB-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.89
Rot. Bonds6

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

4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one (PubChem CID 69134349) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one
PubChem CID69134349
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CCc2ccccc2)OC1=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/h2-10,13-14,20,22,29H,11-12,15H2,1H3
InChIKeyQYHURVPJBORPKB-UHFFFAOYSA-N
XLogP3.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-phenylethyl)-2H-furan-5-one?
The IUPAC name of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one (CID 69134349) is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one.
What is the SMILES notation for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one?
The canonical SMILES for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one is CC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CCc2ccccc2)OC1=O.
What is the InChIKey of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one?
The InChIKey is QYHURVPJBORPKB-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/h2-10,13-14,20,22,29H,11-12,15H2,1H3.
What are the key properties of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one?
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one has a molecular weight of 417.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-phenylethyl)-2H-furan-5-one is sourced from PubChem (CID 69134349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).