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

C25H31N3O5 — CID 54739813

IUPAC3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
SMILESCOc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1OC
InChIInChI=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-/m0/s1
InChIKeyMPFPGRXGTHHMKS-DEOSSOPVSA-N
MW453.54 g/mol
LogP2.86
Rot. Bonds7

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

3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54739813) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
PubChem CID54739813
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
SMILESCOc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1OC
InChIInChI=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-/m0/s1
InChIKeyMPFPGRXGTHHMKS-DEOSSOPVSA-N
XLogP2.86
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one (CID 54739813) is 3-[(S)-(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-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 3-[(S)-(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-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is MPFPGRXGTHHMKS-DEOSSOPVSA-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-/m0/s1.
What are the key properties of 3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one?
3-[(S)-(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-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54739813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).