ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

C26H26N4O4 — CID 66603816

IUPACethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21
InChIInChI=1S/C26H26N4O4/c1-4-33-25(31)26(19-9-6-5-7-10-19)13-8-14-30-23(28-29-24(26)30)18-11-12-20(21(15-18)32-3)22-16-27-17(2)34-22/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3
InChIKeyFHGYYZHSACTKAQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.56
Rot. Bonds6

About ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (PubChem CID 66603816) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
PubChem CID66603816
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Nameethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21
InChIInChI=1S/C26H26N4O4/c1-4-33-25(31)26(19-9-6-5-7-10-19)13-8-14-30-23(28-29-24(26)30)18-11-12-20(21(15-18)32-3)22-16-27-17(2)34-22/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3
InChIKeyFHGYYZHSACTKAQ-UHFFFAOYSA-N
XLogP4.56
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (CID 66603816) is ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is CCOC(=O)C1(c2ccccc2)CCCn2c(-c3ccc(-c4cnc(C)o4)c(OC)c3)nnc21.
What is the InChIKey of ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The InChIKey is FHGYYZHSACTKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-4-33-25(31)26(19-9-6-5-7-10-19)13-8-14-30-23(28-29-24(26)30)18-11-12-20(21(15-18)32-3)22-16-27-17(2)34-22/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3.
What are the key properties of ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is sourced from PubChem (CID 66603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).