methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate

C22H22N2O5 — CID 95860068

About methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate

methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate (PubChem CID 95860068) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate
• PubChem CID: 95860068
• Molecular Formula: C22H22N2O5
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.15
• IUPAC Name: methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate
• SMILES: COC(=O)C[C@@H](c1ccccc1OCc1ccccn1)c1c(O)cc(C)[nH]c1=O
• InChI: InChI=1S/C22H22N2O5/c1-14-11-18(25)21(22(27)24-14)17(12-20(26)28-2)16-8-3-4-9-19(16)29-13-15-7-5-6-10-23-15/h3-11,17H,12-13H2,1-2H3,(H2,24,25,27)/t17-/m0/s1
• InChIKey: IMMPMQIINFUFOE-KRWDZBQOSA-N
• XLogP: 3.06
• TPSA: 101.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate?

The IUPAC name of methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate (CID 95860068) is methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate is COC(=O)C[C@@H](c1ccccc1OCc1ccccn1)c1c(O)cc(C)[nH]c1=O.

What is the InChIKey of methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate?

The InChIKey is IMMPMQIINFUFOE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-11-18(25)21(22(27)24-14)17(12-20(26)28-2)16-8-3-4-9-19(16)29-13-15-7-5-6-10-23-15/h3-11,17H,12-13H2,1-2H3,(H2,24,25,27)/t17-/m0/s1.

What are the key properties of methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate?

methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate has a molecular weight of 394.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 95860068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).