3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile

C28H29N3O6 — CID 121289023

About 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile

3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile (PubChem CID 121289023) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile
• PubChem CID: 121289023
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile
• SMILES: COc1ccccc1[C@H](Cc1cc(CCC#N)c(=O)n2c(C)c(-c3ncco3)oc12)OC1CCOCC1
• InChI: InChI=1S/C28H29N3O6/c1-18-25(26-30-12-15-35-26)37-28-20(16-19(6-5-11-29)27(32)31(18)28)17-24(36-21-9-13-34-14-10-21)22-7-3-4-8-23(22)33-2/h3-4,7-8,12,15-16,21,24H,5-6,9-10,13-14,17H2,1-2H3/t24-/m0/s1
• InChIKey: ZFXAIDOHBVVIEQ-DEOSSOPVSA-N
• XLogP: 4.80
• TPSA: 112.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile?

The IUPAC name of 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile (CID 121289023) is 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile.

What is the SMILES notation for 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile?

The canonical SMILES for 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile is COc1ccccc1[C@H](Cc1cc(CCC#N)c(=O)n2c(C)c(-c3ncco3)oc12)OC1CCOCC1.

What is the InChIKey of 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile?

The InChIKey is ZFXAIDOHBVVIEQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-18-25(26-30-12-15-35-26)37-28-20(16-19(6-5-11-29)27(32)31(18)28)17-24(36-21-9-13-34-14-10-21)22-7-3-4-8-23(22)33-2/h3-4,7-8,12,15-16,21,24H,5-6,9-10,13-14,17H2,1-2H3/t24-/m0/s1.

What are the key properties of 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile?

3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile has a molecular weight of 503.56 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]oxazolo[3,2-a]pyridin-6-yl]propanenitrile is sourced from PubChem (CID 121289023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).