ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate

C30H30N4O3 — CID 122695790

About ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate

ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate (PubChem CID 122695790) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
• PubChem CID: 122695790
• Molecular Formula: C30H30N4O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23
• IUPAC Name: ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
• SMILES: C=C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C#N)cc3)c3nc(C(C)C)nn3c2)cc1
• InChI: InChI=1S/C30H30N4O3/c1-5-23(16-28(35)36-6-2)24-11-13-26(14-12-24)37-19-22-15-27(25-9-7-21(17-31)8-10-25)30-32-29(20(3)4)33-34(30)18-22/h5,7-15,18,20,23H,1,6,16,19H2,2-4H3/t23-/m0/s1
• InChIKey: CAMBYBABZDQGFV-QHCPKHFHSA-N
• XLogP: 6.19
• TPSA: 89.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?

The IUPAC name of ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate (CID 122695790) is ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate.

What is the SMILES notation for ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?

The canonical SMILES for ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate is C=C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C#N)cc3)c3nc(C(C)C)nn3c2)cc1.

What is the InChIKey of ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?

The InChIKey is CAMBYBABZDQGFV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-5-23(16-28(35)36-6-2)24-11-13-26(14-12-24)37-19-22-15-27(25-9-7-21(17-31)8-10-25)30-32-29(20(3)4)33-34(30)18-22/h5,7-15,18,20,23H,1,6,16,19H2,2-4H3/t23-/m0/s1.

What are the key properties of ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate?

ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate has a molecular weight of 494.60 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate is sourced from PubChem (CID 122695790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).