2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one

C21H35NO2 — CID 143148922

IUPAC2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one
SMILESCCC1NC(C)C(C(C)C2(C)C(O)C=CC3CC(C)CCC32)C1=O
InChIInChI=1S/C21H35NO2/c1-6-17-20(24)19(14(4)22-17)13(3)21(5)16-9-7-12(2)11-15(16)8-10-18(21)23/h8,10,12-19,22-23H,6-7,9,11H2,1-5H3
InChIKeyFLKRRJYBSAWKDR-UHFFFAOYSA-N
MW333.52 g/mol
LogP3.57
Rot. Bonds3

About 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one

2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one (PubChem CID 143148922) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one.

Molecular Properties

Compound Name2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one
PubChem CID143148922
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one
SMILESCCC1NC(C)C(C(C)C2(C)C(O)C=CC3CC(C)CCC32)C1=O
InChIInChI=1S/C21H35NO2/c1-6-17-20(24)19(14(4)22-17)13(3)21(5)16-9-7-12(2)11-15(16)8-10-18(21)23/h8,10,12-19,22-23H,6-7,9,11H2,1-5H3
InChIKeyFLKRRJYBSAWKDR-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-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-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one?
The IUPAC name of 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one (CID 143148922) is 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one.
What is the SMILES notation for 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one?
The canonical SMILES for 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one is CCC1NC(C)C(C(C)C2(C)C(O)C=CC3CC(C)CCC32)C1=O.
What is the InChIKey of 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one?
The InChIKey is FLKRRJYBSAWKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-6-17-20(24)19(14(4)22-17)13(3)21(5)16-9-7-12(2)11-15(16)8-10-18(21)23/h8,10,12-19,22-23H,6-7,9,11H2,1-5H3.
What are the key properties of 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one?
2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one has a molecular weight of 333.52 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one is sourced from PubChem (CID 143148922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).