3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one

C28H27N3O3 — CID 25261041

About 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one

3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 25261041) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one
• PubChem CID: 25261041
• Molecular Formula: C28H27N3O3
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.21
• IUPAC Name: 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one
• SMILES: Cn1nc(-c2ccc([C@@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)oc1=O
• InChI: InChI=1S/C28H27N3O3/c1-31-27(32)34-26(30-31)20-6-9-21(10-7-20)28(17-19-5-8-23(28)16-19)22-11-13-25(14-12-22)33-18-24-4-2-3-15-29-24/h2-4,6-7,9-15,19,23H,5,8,16-18H2,1H3/t19?,23-,28-/m1/s1
• InChIKey: SZVLUMUDGXWJIH-ODRNZHBQSA-N
• XLogP: 5.12
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one?

The IUPAC name of 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one (CID 25261041) is 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one?

The canonical SMILES for 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one is Cn1nc(-c2ccc([C@@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)oc1=O.

What is the InChIKey of 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one?

The InChIKey is SZVLUMUDGXWJIH-ODRNZHBQSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-31-27(32)34-26(30-31)20-6-9-21(10-7-20)28(17-19-5-8-23(28)16-19)22-11-13-25(14-12-22)33-18-24-4-2-3-15-29-24/h2-4,6-7,9-15,19,23H,5,8,16-18H2,1H3/t19?,23-,28-/m1/s1.

What are the key properties of 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one?

3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 453.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 25261041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).