5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine

C31H28N4O2 — CID 70685902

About 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine

5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 70685902) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 70685902
• Molecular Formula: C31H28N4O2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.22
• IUPAC Name: 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• SMILES: Nc1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
• InChI: InChI=1S/C31H28N4O2/c32-30-35-34-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)33-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H2,32,35)/t20-,23-,31-/m0/s1
• InChIKey: IQEQSCKTIWWZNN-ULCKYHQRSA-N
• XLogP: 6.55
• TPSA: 87.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine (CID 70685902) is 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine.

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

The canonical SMILES for 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1.

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

The InChIKey is IQEQSCKTIWWZNN-ULCKYHQRSA-N. The full InChI is InChI=1S/C31H28N4O2/c32-30-35-34-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)33-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H2,32,35)/t20-,23-,31-/m0/s1.

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

5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 488.59 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 70685902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).