methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid

C57H66N8O6 — CID 161176974

About methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid

methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 161176974) has the molecular formula C57H66N8O6 and a molecular weight of 959.20 g/mol. Its IUPAC name is methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 161176974
• Molecular Formula: C57H66N8O6
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.51
• IUPAC Name: methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
• SMILES: COC(=O)c1ccc(CN2CCC(c3nc(C4(CN[C@@H]5CC5c5ccccc5)CC4)no3)CC2)cc1.O=C(O)c1ccc(CN2CCC(c3nc(C4(CN[C@@H]5CC5c5ccccc5)CC4)no3)CC2)cc1
• InChI: InChI=1S/C29H34N4O3.C28H32N4O3/c1-35-27(34)23-9-7-20(8-10-23)18-33-15-11-22(12-16-33)26-31-28(32-36-26)29(13-14-29)19-30-25-17-24(25)21-5-3-2-4-6-21;33-26(34)22-8-6-19(7-9-22)17-32-14-10-21(11-15-32)25-30-27(31-35-25)28(12-13-28)18-29-24-16-23(24)20-4-2-1-3-5-20/h2-10,22,24-25,30H,11-19H2,1H3;1-9,21,23-24,29H,10-18H2,(H,33,34)/t24?,25-;23?,24-/m11/s1
• InChIKey: URYCQJFEEGLJNQ-DRPHYTEMSA-N
• XLogP: 8.74
• TPSA: 171.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?

The IUPAC name of methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid (CID 161176974) is methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?

The canonical SMILES for methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid is COC(=O)c1ccc(CN2CCC(c3nc(C4(CN[C@@H]5CC5c5ccccc5)CC4)no3)CC2)cc1.O=C(O)c1ccc(CN2CCC(c3nc(C4(CN[C@@H]5CC5c5ccccc5)CC4)no3)CC2)cc1.

What is the InChIKey of methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?

The InChIKey is URYCQJFEEGLJNQ-DRPHYTEMSA-N. The full InChI is InChI=1S/C29H34N4O3.C28H32N4O3/c1-35-27(34)23-9-7-20(8-10-23)18-33-15-11-22(12-16-33)26-31-28(32-36-26)29(13-14-29)19-30-25-17-24(25)21-5-3-2-4-6-21;33-26(34)22-8-6-19(7-9-22)17-32-14-10-21(11-15-32)25-30-27(31-35-25)28(12-13-28)18-29-24-16-23(24)20-4-2-1-3-5-20/h2-10,22,24-25,30H,11-19H2,1H3;1-9,21,23-24,29H,10-18H2,(H,33,34)/t24?,25-;23?,24-/m11/s1.

What are the key properties of methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?

methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 959.20 g/mol, XLogP of 8.74, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 161176974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).