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

C35H40N4O4 — CID 58095672

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

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 (PubChem CID 58095672) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 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.

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
• PubChem CID: 58095672
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• 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
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1nc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)no1
• InChI: InChI=1S/C35H40N4O4/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/h6-8,10-11,13-19,23,27H,9,12,20-22H2,1-5H3,(H,38,40)/t23?,27-,35+/m1/s1
• InChIKey: YMZUGHWHMXYQCW-IYXAGRJISA-N
• XLogP: 7.58
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 58095672) 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.

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?

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 is CC(C)(C)OC(=O)NC(C)(C)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?

The InChIKey is YMZUGHWHMXYQCW-IYXAGRJISA-N. The full InChI is InChI=1S/C35H40N4O4/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/h6-8,10-11,13-19,23,27H,9,12,20-22H2,1-5H3,(H,38,40)/t23?,27-,35+/m1/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?

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 has a molecular weight of 580.73 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58095672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).