[2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone

C37H42N6O4 — CID 177345027

About [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone

[2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone (PubChem CID 177345027) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
• PubChem CID: 177345027
• Molecular Formula: C37H42N6O4
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.33
• IUPAC Name: [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
• SMILES: O=C(C1CC2(C1)CC(C(=O)N1CC[C@H]1c1nc(CCCc3ccccc3)no1)C2)N1CC[C@H]1c1nc(CCCc2ccccc2)no1
• InChI: InChI=1S/C37H42N6O4/c44-35(42-19-17-29(42)33-38-31(40-46-33)15-7-13-25-9-3-1-4-10-25)27-21-37(22-27)23-28(24-37)36(45)43-20-18-30(43)34-39-32(41-47-34)16-8-14-26-11-5-2-6-12-26/h1-6,9-12,27-30H,7-8,13-24H2/t27?,28?,29-,30-,37?/m0/s1
• InChIKey: FUWXMUNIUYIVBM-CBZIFURHSA-N
• XLogP: 5.86
• TPSA: 118.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone (CID 177345027) is [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone.

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

The canonical SMILES for [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone is O=C(C1CC2(C1)CC(C(=O)N1CC[C@H]1c1nc(CCCc3ccccc3)no1)C2)N1CC[C@H]1c1nc(CCCc2ccccc2)no1.

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

The InChIKey is FUWXMUNIUYIVBM-CBZIFURHSA-N. The full InChI is InChI=1S/C37H42N6O4/c44-35(42-19-17-29(42)33-38-31(40-46-33)15-7-13-25-9-3-1-4-10-25)27-21-37(22-27)23-28(24-37)36(45)43-20-18-30(43)34-39-32(41-47-34)16-8-14-26-11-5-2-6-12-26/h1-6,9-12,27-30H,7-8,13-24H2/t27?,28?,29-,30-,37?/m0/s1.

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

[2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone has a molecular weight of 634.78 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 177345027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).