N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide

C31H37N5O4 — CID 162390206

About N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide

N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 162390206) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide
• PubChem CID: 162390206
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide
• SMILES: O=C(Nc1cccc(-c2nc(C3CC3)no2)c1CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)C1CCOCC1
• InChI: InChI=1S/C31H37N5O4/c37-27(21-8-16-38-17-9-21)32-24-3-1-2-22(28-33-25(35-39-28)19-4-5-19)23(24)18-30-10-13-31(14-11-30,15-12-30)29-34-26(36-40-29)20-6-7-20/h1-3,19-21H,4-18H2,(H,32,37)
• InChIKey: FJVXAAKENOMGFA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide?

The IUPAC name of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide (CID 162390206) is N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide.

What is the SMILES notation for N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide?

The canonical SMILES for N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide is O=C(Nc1cccc(-c2nc(C3CC3)no2)c1CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)C1CCOCC1.

What is the InChIKey of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide?

The InChIKey is FJVXAAKENOMGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c37-27(21-8-16-38-17-9-21)32-24-3-1-2-22(28-33-25(35-39-28)19-4-5-19)23(24)18-30-10-13-31(14-11-30,15-12-30)29-34-26(36-40-29)20-6-7-20/h1-3,19-21H,4-18H2,(H,32,37).

What are the key properties of N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide?

N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 162390206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).