1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone

C26H32N6O2 — CID 90843935

About 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone

1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone (PubChem CID 90843935) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone
• PubChem CID: 90843935
• Molecular Formula: C26H32N6O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone
• SMILES: COc1cc(C=Cc2nc3n(n2)CCC[C@@H]3C2CCN(C(C)=O)CC2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H32N6O2/c1-18-16-31(17-27-18)23-8-6-20(15-24(23)34-3)7-9-25-28-26-22(5-4-12-32(26)29-25)21-10-13-30(14-11-21)19(2)33/h6-9,15-17,21-22H,4-5,10-14H2,1-3H3/t22-/m1/s1
• InChIKey: GZFQYLJMVGWGDO-JOCHJYFZSA-N
• XLogP: 4.09
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone (CID 90843935) is 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone is COc1cc(C=Cc2nc3n(n2)CCC[C@@H]3C2CCN(C(C)=O)CC2)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone?

The InChIKey is GZFQYLJMVGWGDO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-18-16-31(17-27-18)23-8-6-20(15-24(23)34-3)7-9-25-28-26-22(5-4-12-32(26)29-25)21-10-13-30(14-11-21)19(2)33/h6-9,15-17,21-22H,4-5,10-14H2,1-3H3/t22-/m1/s1.

What are the key properties of 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone?

1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone has a molecular weight of 460.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(8R)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90843935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).