Isomethadone

C₂₁H₂₇NO — CID 10072

About Isomethadone

Isomethadone (PubChem CID 10072) has the molecular formula C₂₁H₂₇NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one.

Molecular Properties

• Compound Name: Isomethadone
• PubChem CID: 10072
• Molecular Formula: C₂₁H₂₇NO
• Molecular Weight: 309.45 g/mol
• Exact Mass: 309.21
• IUPAC Name: 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one
• SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
• InChI: InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
• InChIKey: IFKPLJWIEQBPGG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.45
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Isomethadone?

The IUPAC name of Isomethadone (CID 10072) is 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one.

What is the SMILES notation for Isomethadone?

The canonical SMILES for Isomethadone is CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C.

What is the InChIKey of Isomethadone?

The InChIKey is IFKPLJWIEQBPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3.

What are the key properties of Isomethadone?

Isomethadone has a molecular weight of 309.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Isomethadone is sourced from PubChem (CID 10072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10072 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1495 — approved-drug record (CC BY-SA 4.0)

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