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

C27H33N3O3 — CID 54739654

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

3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54739654) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
• PubChem CID: 54739654
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
• SMILES: COCCn1c(C)cc(O)c([C@H](c2ccncc2)N2CCC(Cc3ccccc3)CC2)c1=O
• InChI: InChI=1S/C27H33N3O3/c1-20-18-24(31)25(27(32)30(20)16-17-33-2)26(23-8-12-28-13-9-23)29-14-10-22(11-15-29)19-21-6-4-3-5-7-21/h3-9,12-13,18,22,26,31H,10-11,14-17,19H2,1-2H3/t26-/m0/s1
• InChIKey: GAUASNBQAGVTGD-SANMLTNESA-N
• XLogP: 3.95
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?

The IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54739654) is 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

What is the SMILES notation for 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?

The canonical SMILES for 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c([C@H](c2ccncc2)N2CCC(Cc3ccccc3)CC2)c1=O.

What is the InChIKey of 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?

The InChIKey is GAUASNBQAGVTGD-SANMLTNESA-N. The full InChI is InChI=1S/C27H33N3O3/c1-20-18-24(31)25(27(32)30(20)16-17-33-2)26(23-8-12-28-13-9-23)29-14-10-22(11-15-29)19-21-6-4-3-5-7-21/h3-9,12-13,18,22,26,31H,10-11,14-17,19H2,1-2H3/t26-/m0/s1.

What are the key properties of 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?

3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 447.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-benzylpiperidin-1-yl)-pyridin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54739654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).