1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea

C22H31N5O3 — CID 171149000

About 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea

1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea (PubChem CID 171149000) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea
• PubChem CID: 171149000
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea
• SMILES: COCCCNC(=O)NC1CC2CN(Cc3ccccc3)CC2(c2nc(C)no2)C1
• InChI: InChI=1S/C22H31N5O3/c1-16-24-20(30-26-16)22-12-19(25-21(28)23-9-6-10-29-2)11-18(22)14-27(15-22)13-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-15H2,1-2H3,(H2,23,25,28)
• InChIKey: GZAUODDHRXGIJN-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea?

The IUPAC name of 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea (CID 171149000) is 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea.

What is the SMILES notation for 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea?

The canonical SMILES for 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea is COCCCNC(=O)NC1CC2CN(Cc3ccccc3)CC2(c2nc(C)no2)C1.

What is the InChIKey of 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea?

The InChIKey is GZAUODDHRXGIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16-24-20(30-26-16)22-12-19(25-21(28)23-9-6-10-29-2)11-18(22)14-27(15-22)13-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-15H2,1-2H3,(H2,23,25,28).

What are the key properties of 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea?

1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea has a molecular weight of 413.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 171149000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).