3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one

C₂₅H₃₁N₃O₅ — CID 54739812

About 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one

3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54739812) has the molecular formula C₂₅H₃₁N₃O₅ and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
• PubChem CID: 54739812
• Molecular Formula: C₂₅H₃₁N₃O₅
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
• SMILES: COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1OC
• InChI: InChI=1S/C25H31N3O5/c1-17-14-20(29)23(25(30)28(17)16-19-6-5-13-33-19)24(27-11-9-26(2)10-12-27)18-7-8-21(31-3)22(15-18)32-4/h5-8,13-15,24,29H,9-12,16H2,1-4H3/t24-/m1/s1
• InChIKey: MPFPGRXGTHHMKS-XMMPIXPASA-N
• XLogP: 2.86
• TPSA: 80.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?

The IUPAC name of 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one (CID 54739812) is 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one.

What is the SMILES notation for 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?

The canonical SMILES for 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one is COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1OC.

What is the InChIKey of 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?

The InChIKey is MPFPGRXGTHHMKS-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-14-20(29)23(25(30)28(17)16-19-6-5-13-33-19)24(27-11-9-26(2)10-12-27)18-7-8-21(31-3)22(15-18)32-4/h5-8,13-15,24,29H,9-12,16H2,1-4H3/t24-/m1/s1.

What are the key properties of 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?

3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 453.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54739812 — identifiers, structure, computed properties (public domain)

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