3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

C28H34N2O3 — CID 92526367

IUPAC3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1=O
InChIInChI=1S/C28H34N2O3/c1-21-19-25(31)26(28(32)30(21)17-18-33-2)27(24-11-7-4-8-12-24)29-15-13-23(14-16-29)20-22-9-5-3-6-10-22/h3-12,19,23,27,31H,13-18,20H2,1-2H3/t27-/m0/s1
InChIKeyBALBDXHFLZFSQH-MHZLTWQESA-N
MW446.59 g/mol
LogP4.55
Rot. Bonds8

About 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 92526367) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID92526367
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c([C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1=O
InChIInChI=1S/C28H34N2O3/c1-21-19-25(31)26(28(32)30(21)17-18-33-2)27(24-11-7-4-8-12-24)29-15-13-23(14-16-29)20-22-9-5-3-6-10-22/h3-12,19,23,27,31H,13-18,20H2,1-2H3/t27-/m0/s1
InChIKeyBALBDXHFLZFSQH-MHZLTWQESA-N
XLogP4.55
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one with MolForge

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Related Compounds

3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739654
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperidin-1-yl)-phenylmethyl]pyridin-2-one
CID 54703741
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(R)-phenyl(piperidin-1-yl)methyl]pyridin-2-one
CID 92693364
ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-phenylmethyl]piperidine-4-carboxylate
CID 54721019
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]pyridin-2-one
CID 54692670
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-one
CID 54721042
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]pyridin-2-one
CID 54692672
3-[(S)-(4-ethoxyphenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 92713438
3-[(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54692623
3-[(R)-(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739569
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54739600
4-hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]pyridin-2-one
CID 54739615

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 92526367) is 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c([C@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)c1=O.
What is the InChIKey of 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is BALBDXHFLZFSQH-MHZLTWQESA-N. The full InChI is InChI=1S/C28H34N2O3/c1-21-19-25(31)26(28(32)30(21)17-18-33-2)27(24-11-7-4-8-12-24)29-15-13-23(14-16-29)20-22-9-5-3-6-10-22/h3-12,19,23,27,31H,13-18,20H2,1-2H3/t27-/m0/s1.
What are the key properties of 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 446.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-benzylpiperidin-1-yl)-phenylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 92526367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).