3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one

C27H33N3O4 — CID 54729045

IUPAC3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(OC)c(OC)c2)N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C27H33N3O4/c1-5-30-19(2)17-22(31)25(27(30)32)26(20-11-12-23(33-3)24(18-20)34-4)29-15-13-28(14-16-29)21-9-7-6-8-10-21/h6-12,17-18,26,31H,5,13-16H2,1-4H3
InChIKeyBIDHVHVWLCVGST-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.81
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one

3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54729045) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
PubChem CID54729045
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccc(OC)c(OC)c2)N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C27H33N3O4/c1-5-30-19(2)17-22(31)25(27(30)32)26(20-11-12-23(33-3)24(18-20)34-4)29-15-13-28(14-16-29)21-9-7-6-8-10-21/h6-12,17-18,26,31H,5,13-16H2,1-4H3
InChIKeyBIDHVHVWLCVGST-UHFFFAOYSA-N
XLogP3.81
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (CID 54729045) is 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c(C(c2ccc(OC)c(OC)c2)N2CCN(c3ccccc3)CC2)c1=O.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is BIDHVHVWLCVGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-5-30-19(2)17-22(31)25(27(30)32)26(20-11-12-23(33-3)24(18-20)34-4)29-15-13-28(14-16-29)21-9-7-6-8-10-21/h6-12,17-18,26,31H,5,13-16H2,1-4H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 463.58 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54729045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).