(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C18H15N3O4 — CID 126805827

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc2c([nH]c1=O)CCC2
InChIInChI=1S/C18H15N3O4/c22-17-13(9-12-7-4-8-14(12)19-17)18(23)24-10-15-20-16(21-25-15)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,19,22)
InChIKeyISTRHFIENULZKJ-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.27
Rot. Bonds4

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 126805827) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID126805827
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc2c([nH]c1=O)CCC2
InChIInChI=1S/C18H15N3O4/c22-17-13(9-12-7-4-8-14(12)19-17)18(23)24-10-15-20-16(21-25-15)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,19,22)
InChIKeyISTRHFIENULZKJ-UHFFFAOYSA-N
XLogP2.27
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 71892103
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7580840
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009995
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728498
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18100157
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 126805827) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is O=C(OCc1nc(-c2ccccc2)no1)c1cc2c([nH]c1=O)CCC2.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is ISTRHFIENULZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17-13(9-12-7-4-8-14(12)19-17)18(23)24-10-15-20-16(21-25-15)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,19,22).
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 126805827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).