1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone

C18H26N2O2 — CID 23403205

IUPAC1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone
SMILESCC(=O)C1=C(C(=O)N2CCN(C)CC2)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C18H26N2O2/c1-11-12(2)18(5)15(14(13(3)21)17(11,18)4)16(22)20-9-7-19(6)8-10-20/h7-10H2,1-6H3
InChIKeyADMZGWGAFDLPEA-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.02
Rot. Bonds2

About 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone

1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone (PubChem CID 23403205) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone.

Molecular Properties

Compound Name1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone
PubChem CID23403205
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone
SMILESCC(=O)C1=C(C(=O)N2CCN(C)CC2)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C18H26N2O2/c1-11-12(2)18(5)15(14(13(3)21)17(11,18)4)16(22)20-9-7-19(6)8-10-20/h7-10H2,1-6H3
InChIKeyADMZGWGAFDLPEA-UHFFFAOYSA-N
XLogP2.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone?
The IUPAC name of 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone (CID 23403205) is 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone.
What is the SMILES notation for 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone?
The canonical SMILES for 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone is CC(=O)C1=C(C(=O)N2CCN(C)CC2)C2(C)C(C)=C(C)C12C.
What is the InChIKey of 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone?
The InChIKey is ADMZGWGAFDLPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-11-12(2)18(5)15(14(13(3)21)17(11,18)4)16(22)20-9-7-19(6)8-10-20/h7-10H2,1-6H3.
What are the key properties of 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone?
1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4,5,6-tetramethyl-3-(4-methylpiperazine-1-carbonyl)-2-bicyclo[2.2.0]hexa-2,5-dienyl]ethanone is sourced from PubChem (CID 23403205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).