5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one

C30H42N4O — CID 177252547

IUPAC5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncc(C)cn3)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C30H42N4O/c1-22(10-7-11-23(2)15-16-27-25(4)13-9-17-30(27,5)6)12-8-14-26-18-28(35)34(33-21-26)29-31-19-24(3)20-32-29/h11-12,18-21H,7-10,13-17H2,1-6H3/b22-12+,23-11+
InChIKeyMLWJCFITZWBWSD-MWEPPQNTSA-N
MW474.69 g/mol
LogP7.24
Rot. Bonds10

About 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one

5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one (PubChem CID 177252547) has the molecular formula C30H42N4O and a molecular weight of 474.69 g/mol. Its IUPAC name is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one
PubChem CID177252547
Molecular FormulaC30H42N4O
Molecular Weight474.69 g/mol
Exact Mass474.34
IUPAC Name5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncc(C)cn3)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C30H42N4O/c1-22(10-7-11-23(2)15-16-27-25(4)13-9-17-30(27,5)6)12-8-14-26-18-28(35)34(33-21-26)29-31-19-24(3)20-32-29/h11-12,18-21H,7-10,13-17H2,1-6H3/b22-12+,23-11+
InChIKeyMLWJCFITZWBWSD-MWEPPQNTSA-N
XLogP7.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one?
The IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one (CID 177252547) is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one?
The canonical SMILES for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncc(C)cn3)c(=O)c2)C(C)(C)CCC1.
What is the InChIKey of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one?
The InChIKey is MLWJCFITZWBWSD-MWEPPQNTSA-N. The full InChI is InChI=1S/C30H42N4O/c1-22(10-7-11-23(2)15-16-27-25(4)13-9-17-30(27,5)6)12-8-14-26-18-28(35)34(33-21-26)29-31-19-24(3)20-32-29/h11-12,18-21H,7-10,13-17H2,1-6H3/b22-12+,23-11+.
What are the key properties of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one?
5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one has a molecular weight of 474.69 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-(5-methylpyrimidin-2-yl)pyridazin-3-one is sourced from PubChem (CID 177252547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).