tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine

C65H72N8O6 — CID 157246607

About tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine

tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 157246607) has the molecular formula C65H72N8O6 and a molecular weight of 1061.34 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
• PubChem CID: 157246607
• Molecular Formula: C65H72N8O6
• Molecular Weight: 1061.34 g/mol
• Exact Mass: 1060.56
• IUPAC Name: tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1nc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)no1.CC(C)(N)c1nc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)no1
• InChI: InChI=1S/C35H40N4O4.C30H32N4O2/c1-33(2,3)42-32(40)38-34(4,5)31-37-30(39-43-31)24-10-13-25(14-11-24)35(21-23-9-12-27(35)20-23)26-15-17-29(18-16-26)41-22-28-8-6-7-19-36-28;1-29(2,31)28-33-27(34-36-28)21-7-10-22(11-8-21)30(18-20-6-9-24(30)17-20)23-12-14-26(15-13-23)35-19-25-5-3-4-16-32-25/h6-8,10-11,13-19,23,27H,9,12,20-22H2,1-5H3,(H,38,40);3-5,7-8,10-16,20,24H,6,9,17-19,31H2,1-2H3/t23?,27-,35+;20?,24-,30+/m11/s1
• InChIKey: AVVQERGMAVNZND-RAUXPZBLSA-N
• XLogP: 13.59
• TPSA: 186.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.34
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?

The IUPAC name of tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 157246607) is tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine.

What is the SMILES notation for tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?

The canonical SMILES for tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine is CC(C)(C)OC(=O)NC(C)(C)c1nc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)no1.CC(C)(N)c1nc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)no1.

What is the InChIKey of tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?

The InChIKey is AVVQERGMAVNZND-RAUXPZBLSA-N. The full InChI is InChI=1S/C35H40N4O4.C30H32N4O2/c1-33(2,3)42-32(40)38-34(4,5)31-37-30(39-43-31)24-10-13-25(14-11-24)35(21-23-9-12-27(35)20-23)26-15-17-29(18-16-26)41-22-28-8-6-7-19-36-28;1-29(2,31)28-33-27(34-36-28)21-7-10-22(11-8-21)30(18-20-6-9-24(30)17-20)23-12-14-26(15-13-23)35-19-25-5-3-4-16-32-25/h6-8,10-11,13-19,23,27H,9,12,20-22H2,1-5H3,(H,38,40);3-5,7-8,10-16,20,24H,6,9,17-19,31H2,1-2H3/t23?,27-,35+;20?,24-,30+/m11/s1.

What are the key properties of tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?

tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 1061.34 g/mol, XLogP of 13.59, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate;2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 157246607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).