5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole

C25H26N2O3 — CID 15485015

IUPAC5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole
SMILESCOc1ccc(COc2ccc(-c3cc(/C=C4\CN5CCC4CC5)on3)cc2)cc1
InChIInChI=1S/C25H26N2O3/c1-28-22-6-2-18(3-7-22)17-29-23-8-4-20(5-9-23)25-15-24(30-26-25)14-21-16-27-12-10-19(21)11-13-27/h2-9,14-15,19H,10-13,16-17H2,1H3/b21-14+
InChIKeyVUNFWSNZRZSOAP-KGENOOAVSA-N
MW402.49 g/mol
LogP5.04
Rot. Bonds6

About 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole

5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole (PubChem CID 15485015) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole
PubChem CID15485015
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole
SMILESCOc1ccc(COc2ccc(-c3cc(/C=C4\CN5CCC4CC5)on3)cc2)cc1
InChIInChI=1S/C25H26N2O3/c1-28-22-6-2-18(3-7-22)17-29-23-8-4-20(5-9-23)25-15-24(30-26-25)14-21-16-27-12-10-19(21)11-13-27/h2-9,14-15,19H,10-13,16-17H2,1H3/b21-14+
InChIKeyVUNFWSNZRZSOAP-KGENOOAVSA-N
XLogP5.04
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole?
The IUPAC name of 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole (CID 15485015) is 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole?
The canonical SMILES for 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole is COc1ccc(COc2ccc(-c3cc(/C=C4\CN5CCC4CC5)on3)cc2)cc1.
What is the InChIKey of 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole?
The InChIKey is VUNFWSNZRZSOAP-KGENOOAVSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-28-22-6-2-18(3-7-22)17-29-23-8-4-20(5-9-23)25-15-24(30-26-25)14-21-16-27-12-10-19(21)11-13-27/h2-9,14-15,19H,10-13,16-17H2,1H3/b21-14+.
What are the key properties of 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole?
5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole has a molecular weight of 402.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole is sourced from PubChem (CID 15485015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).