[2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C39H46N6O4 — CID 177345071

About [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

[2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 177345071) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 177345071
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1CC2(C1)CC(C(=O)N1CC[C@@H](c3nc(CCCc4ccccc4)no3)C1)C2)N1CC[C@@H](c2nc(CCCc3ccccc3)no2)C1
• InChI: InChI=1S/C39H46N6O4/c46-37(44-19-17-29(25-44)35-40-33(42-48-35)15-7-13-27-9-3-1-4-10-27)31-21-39(22-31)23-32(24-39)38(47)45-20-18-30(26-45)36-41-34(43-49-36)16-8-14-28-11-5-2-6-12-28/h1-6,9-12,29-32H,7-8,13-26H2/t29-,30-,31?,32?,39?/m1/s1
• InChIKey: HZEOMWBAWHQWAS-LOHIBPHRSA-N
• XLogP: 5.94
• TPSA: 118.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 177345071) is [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is O=C(C1CC2(C1)CC(C(=O)N1CC[C@@H](c3nc(CCCc4ccccc4)no3)C1)C2)N1CC[C@@H](c2nc(CCCc3ccccc3)no2)C1.

What is the InChIKey of [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The InChIKey is HZEOMWBAWHQWAS-LOHIBPHRSA-N. The full InChI is InChI=1S/C39H46N6O4/c46-37(44-19-17-29(25-44)35-40-33(42-48-35)15-7-13-27-9-3-1-4-10-27)31-21-39(22-31)23-32(24-39)38(47)45-20-18-30(26-45)36-41-34(43-49-36)16-8-14-28-11-5-2-6-12-28/h1-6,9-12,29-32H,7-8,13-26H2/t29-,30-,31?,32?,39?/m1/s1.

What are the key properties of [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

[2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 662.84 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 177345071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).