tert-butyl 4-[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]piperidine-1-carboxylate

C29H38N6O3 — CID 66839458

About tert-butyl 4-[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]piperidine-1-carboxylate

tert-butyl 4-[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]piperidine-1-carboxylate (PubChem CID 66839458) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl 4-[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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[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]piperidine-1-carboxylate
• PubChem CID: 66839458
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: tert-butyl 4-[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]piperidine-1-carboxylate
• SMILES: COc1cc(C=Cc2nc3n(n2)CCCC3C2CCN(C(=O)OC(C)(C)C)CC2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H38N6O3/c1-20-18-34(19-30-20)24-10-8-21(17-25(24)37-5)9-11-26-31-27-23(7-6-14-35(27)32-26)22-12-15-33(16-13-22)28(36)38-29(2,3)4/h8-11,17-19,22-23H,6-7,12-16H2,1-5H3
• InChIKey: WGGLHWSZWQDOMO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 87.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[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]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[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]piperidine-1-carboxylate (CID 66839458) is tert-butyl 4-[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]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[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]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[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]piperidine-1-carboxylate is COc1cc(C=Cc2nc3n(n2)CCCC3C2CCN(C(=O)OC(C)(C)C)CC2)ccc1-n1cnc(C)c1.

What is the InChIKey of tert-butyl 4-[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]piperidine-1-carboxylate?

The InChIKey is WGGLHWSZWQDOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-20-18-34(19-30-20)24-10-8-21(17-25(24)37-5)9-11-26-31-27-23(7-6-14-35(27)32-26)22-12-15-33(16-13-22)28(36)38-29(2,3)4/h8-11,17-19,22-23H,6-7,12-16H2,1-5H3.

What are the key properties of tert-butyl 4-[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]piperidine-1-carboxylate?

tert-butyl 4-[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]piperidine-1-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[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]piperidine-1-carboxylate is sourced from PubChem (CID 66839458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).