1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one

C28H32N2O4 — CID 91759547

IUPAC1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
SMILESCc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O
InChIInChI=1S/C28H32N2O4/c1-21-15-23(17-29-13-6-5-9-24(29)19-31)10-11-26(21)27(32)18-30-14-12-25(16-28(30)33)34-20-22-7-3-2-4-8-22/h2-4,7-8,10-12,14-16,24,31H,5-6,9,13,17-20H2,1H3/t24-/m1/s1
InChIKeyKOVASXPJQGCLDN-XMMPIXPASA-N
MW460.57 g/mol
LogP3.97
Rot. Bonds9

About 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one

1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one (PubChem CID 91759547) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
PubChem CID91759547
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
SMILESCc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O
InChIInChI=1S/C28H32N2O4/c1-21-15-23(17-29-13-6-5-9-24(29)19-31)10-11-26(21)27(32)18-30-14-12-25(16-28(30)33)34-20-22-7-3-2-4-8-22/h2-4,7-8,10-12,14-16,24,31H,5-6,9,13,17-20H2,1H3/t24-/m1/s1
InChIKeyKOVASXPJQGCLDN-XMMPIXPASA-N
XLogP3.97
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one (CID 91759547) is 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one is Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O.
What is the InChIKey of 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The InChIKey is KOVASXPJQGCLDN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N2O4/c1-21-15-23(17-29-13-6-5-9-24(29)19-31)10-11-26(21)27(32)18-30-14-12-25(16-28(30)33)34-20-22-7-3-2-4-8-22/h2-4,7-8,10-12,14-16,24,31H,5-6,9,13,17-20H2,1H3/t24-/m1/s1.
What are the key properties of 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one has a molecular weight of 460.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 91759547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).