[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

C25H26N4O3 — CID 56946528

IUPAC[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N4O3/c1-18-15-28(17-26-18)22-11-10-19(14-23(22)31-2)13-20-7-6-12-29-24(20)27-32-25(29,16-30)21-8-4-3-5-9-21/h3-5,8-11,13-15,17,30H,6-7,12,16H2,1-2H3/b20-13+
InChIKeyYMAZXVWZNQULOZ-DEDYPNTBSA-N
MW430.51 g/mol
LogP3.86
Rot. Bonds5

About [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 56946528) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
PubChem CID56946528
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26N4O3/c1-18-15-28(17-26-18)22-11-10-19(14-23(22)31-2)13-20-7-6-12-29-24(20)27-32-25(29,16-30)21-8-4-3-5-9-21/h3-5,8-11,13-15,17,30H,6-7,12,16H2,1-2H3/b20-13+
InChIKeyYMAZXVWZNQULOZ-DEDYPNTBSA-N
XLogP3.86
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The IUPAC name of [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (CID 56946528) is [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.
What is the SMILES notation for [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The canonical SMILES for [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The InChIKey is YMAZXVWZNQULOZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-18-15-28(17-26-18)22-11-10-19(14-23(22)31-2)13-20-7-6-12-29-24(20)27-32-25(29,16-30)21-8-4-3-5-9-21/h3-5,8-11,13-15,17,30H,6-7,12,16H2,1-2H3/b20-13+.
What are the key properties of [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 430.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 56946528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).