8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C23H33N3O3 — CID 134534939

IUPAC8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C)cc3)CC1)OC2=O
InChIInChI=1S/C23H33N3O3/c1-18-3-5-20(6-4-18)26-15-13-24(14-16-26)10-7-21-17-23(22(28)29-21)8-11-25(12-9-23)19(2)27/h3-6,21H,7-17H2,1-2H3
InChIKeyHCALZOPJVCEXCO-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.45
Rot. Bonds4

About 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134534939) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134534939
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCC(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C)cc3)CC1)OC2=O
InChIInChI=1S/C23H33N3O3/c1-18-3-5-20(6-4-18)26-15-13-24(14-16-26)10-7-21-17-23(22(28)29-21)8-11-25(12-9-23)19(2)27/h3-6,21H,7-17H2,1-2H3
InChIKeyHCALZOPJVCEXCO-UHFFFAOYSA-N
XLogP2.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-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 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134534939) is 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CC(=O)N1CCC2(CC1)CC(CCN1CCN(c3ccc(C)cc3)CC1)OC2=O.
What is the InChIKey of 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is HCALZOPJVCEXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-18-3-5-20(6-4-18)26-15-13-24(14-16-26)10-7-21-17-23(22(28)29-21)8-11-25(12-9-23)19(2)27/h3-6,21H,7-17H2,1-2H3.
What are the key properties of 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 399.54 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134534939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).