2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one

C16H17NO3 — CID 56666175

IUPAC2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one
SMILESCC(=O)C1=C(O)C2Cc3ccccc3C(C)(C)N2C1=O
InChIInChI=1S/C16H17NO3/c1-9(18)13-14(19)12-8-10-6-4-5-7-11(10)16(2,3)17(12)15(13)20/h4-7,12,19H,8H2,1-3H3
InChIKeyQCIPSYXCDOVNOO-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.09
Rot. Bonds1

About 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one

2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 56666175) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one
PubChem CID56666175
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one
SMILESCC(=O)C1=C(O)C2Cc3ccccc3C(C)(C)N2C1=O
InChIInChI=1S/C16H17NO3/c1-9(18)13-14(19)12-8-10-6-4-5-7-11(10)16(2,3)17(12)15(13)20/h4-7,12,19H,8H2,1-3H3
InChIKeyQCIPSYXCDOVNOO-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one (CID 56666175) is 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one is CC(=O)C1=C(O)C2Cc3ccccc3C(C)(C)N2C1=O.
What is the InChIKey of 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is QCIPSYXCDOVNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-9(18)13-14(19)12-8-10-6-4-5-7-11(10)16(2,3)17(12)15(13)20/h4-7,12,19H,8H2,1-3H3.
What are the key properties of 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one?
2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 271.32 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1-hydroxy-5,5-dimethyl-10,10a-dihydropyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 56666175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).