2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one

C28H42N2O4 — CID 1087541

IUPAC2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCN(C3=C(C(=O)CCC)C(=O)CC(C)(C)C3)CC2)CC(C)(C)CC1=O
InChIInChI=1S/C28H42N2O4/c1-7-9-21(31)25-19(15-27(3,4)17-23(25)33)29-11-13-30(14-12-29)20-16-28(5,6)18-24(34)26(20)22(32)10-8-2/h7-18H2,1-6H3
InChIKeySGNWVOPNQJTQSY-UHFFFAOYSA-N
MW470.65 g/mol
LogP4.63
Rot. Bonds8

About 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one

2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 1087541) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID1087541
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCN(C3=C(C(=O)CCC)C(=O)CC(C)(C)C3)CC2)CC(C)(C)CC1=O
InChIInChI=1S/C28H42N2O4/c1-7-9-21(31)25-19(15-27(3,4)17-23(25)33)29-11-13-30(14-12-29)20-16-28(5,6)18-24(34)26(20)22(32)10-8-2/h7-18H2,1-6H3
InChIKeySGNWVOPNQJTQSY-UHFFFAOYSA-N
XLogP4.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-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 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one (CID 1087541) is 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one is CCCC(=O)C1=C(N2CCN(C3=C(C(=O)CCC)C(=O)CC(C)(C)C3)CC2)CC(C)(C)CC1=O.
What is the InChIKey of 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SGNWVOPNQJTQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-7-9-21(31)25-19(15-27(3,4)17-23(25)33)29-11-13-30(14-12-29)20-16-28(5,6)18-24(34)26(20)22(32)10-8-2/h7-18H2,1-6H3.
What are the key properties of 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 470.65 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-3-[4-(2-butanoyl-5,5-dimethyl-3-oxocyclohexen-1-yl)piperazin-1-yl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 1087541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).