[2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol

C50H52N12O4 — CID 160836525

About [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol

[2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol (PubChem CID 160836525) has the molecular formula C50H52N12O4 and a molecular weight of 885.05 g/mol. Its IUPAC name is [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol
• PubChem CID: 160836525
• Molecular Formula: C50H52N12O4
• Molecular Weight: 885.05 g/mol
• Exact Mass: 884.42
• IUPAC Name: [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol
• SMILES: COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccccc2CO)ccc1-n1cnc(C)c1.COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2CO)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C25H26N6O2/c2*1-17-14-30(16-26-17)22-11-9-19(27-25(22)33-2)10-12-23-28-24-21(8-5-13-31(24)29-23)20-7-4-3-6-18(20)15-32/h2*3-4,6-7,9-12,14,16,21,32H,5,8,13,15H2,1-2H3/b2*12-10+/t2*21-/m10/s1
• InChIKey: SHMDFWKCWTZNRU-DNERSOPCSA-N
• XLogP: 7.53
• TPSA: 181.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.05
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol?

The IUPAC name of [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol (CID 160836525) is [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol.

What is the SMILES notation for [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol?

The canonical SMILES for [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol is COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccccc2CO)ccc1-n1cnc(C)c1.COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2CO)ccc1-n1cnc(C)c1.

What is the InChIKey of [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol?

The InChIKey is SHMDFWKCWTZNRU-DNERSOPCSA-N. The full InChI is InChI=1S/2C25H26N6O2/c2*1-17-14-30(16-26-17)22-11-9-19(27-25(22)33-2)10-12-23-28-24-21(8-5-13-31(24)29-23)20-7-4-3-6-18(20)15-32/h2*3-4,6-7,9-12,14,16,21,32H,5,8,13,15H2,1-2H3/b2*12-10+/t2*21-/m10/s1.

What are the key properties of [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol?

[2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol has a molecular weight of 885.05 g/mol, XLogP of 7.53, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol;[2-[(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanol is sourced from PubChem (CID 160836525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).