ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate

C38H44N4O4 — CID 118225330

About ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate

ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 118225330) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
• PubChem CID: 118225330
• Molecular Formula: C38H44N4O4
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.34
• IUPAC Name: ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
• SMILES: CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(-c3c(C)cc(OCCC(C)(C)C#N)cc3C)c3nc(C(C)C)nn3c2)cc1
• InChI: InChI=1S/C38H44N4O4/c1-9-11-30(21-34(43)44-10-2)29-12-14-31(15-13-29)46-23-28-20-33(37-40-36(25(3)4)41-42(37)22-28)35-26(5)18-32(19-27(35)6)45-17-16-38(7,8)24-39/h12-15,18-20,22,25,30H,10,16-17,21,23H2,1-8H3/t30-/m0/s1
• InChIKey: RDUWSYBVXDVIEI-PMERELPUSA-N
• XLogP: 8.09
• TPSA: 98.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

The IUPAC name of ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (CID 118225330) is ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.

What is the SMILES notation for ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

The canonical SMILES for ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(-c3c(C)cc(OCCC(C)(C)C#N)cc3C)c3nc(C(C)C)nn3c2)cc1.

What is the InChIKey of ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

The InChIKey is RDUWSYBVXDVIEI-PMERELPUSA-N. The full InChI is InChI=1S/C38H44N4O4/c1-9-11-30(21-34(43)44-10-2)29-12-14-31(15-13-29)46-23-28-20-33(37-40-36(25(3)4)41-42(37)22-28)35-26(5)18-32(19-27(35)6)45-17-16-38(7,8)24-39/h12-15,18-20,22,25,30H,10,16-17,21,23H2,1-8H3/t30-/m0/s1.

What are the key properties of ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?

ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 620.79 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 118225330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).