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

C21H23NO5 — CID 69134288

IUPAC4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CC(C)C)OC1=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/h4-9,12,16,18,25H,10-11H2,1-3H3
InChIKeyDBOXPNCJAHSZIO-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.30
Rot. Bonds5

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

4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one (PubChem CID 69134288) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one
PubChem CID69134288
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CC(C)C)OC1=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/h4-9,12,16,18,25H,10-11H2,1-3H3
InChIKeyDBOXPNCJAHSZIO-UHFFFAOYSA-N
XLogP3.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.30
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-methylpropyl)-2H-furan-5-one?
The IUPAC name of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one (CID 69134288) is 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one.
What is the SMILES notation for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one?
The canonical SMILES for 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one is CC(=O)N1C=Cc2ccccc2C1CC(=O)C1=C(O)C(CC(C)C)OC1=O.
What is the InChIKey of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one?
The InChIKey is DBOXPNCJAHSZIO-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/h4-9,12,16,18,25H,10-11H2,1-3H3.
What are the key properties of 4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one?
4-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-hydroxy-2-(2-methylpropyl)-2H-furan-5-one has a molecular weight of 369.42 g/mol, XLogP of 3.30, 5 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-methylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69134288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).