1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea

C28H34N4O6 — CID 46786136

About 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea

1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea (PubChem CID 46786136) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea.

Molecular Properties

• Compound Name: 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
• PubChem CID: 46786136
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
• SMILES: O=C(NCCCCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)Nc1ccc2c(c1)OC1(CCCC1)O2
• InChI: InChI=1S/C28H34N4O6/c33-25(31-19-7-9-21-23(17-19)37-27(35-21)11-1-2-12-27)29-15-5-6-16-30-26(34)32-20-8-10-22-24(18-20)38-28(36-22)13-3-4-14-28/h7-10,17-18H,1-6,11-16H2,(H2,29,31,33)(H2,30,32,34)
• InChIKey: OXMPOVUASDEAEJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 119.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
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-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea?

The IUPAC name of 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea (CID 46786136) is 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea.

What is the SMILES notation for 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea?

The canonical SMILES for 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea is O=C(NCCCCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)Nc1ccc2c(c1)OC1(CCCC1)O2.

What is the InChIKey of 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea?

The InChIKey is OXMPOVUASDEAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c33-25(31-19-7-9-21-23(17-19)37-27(35-21)11-1-2-12-27)29-15-5-6-16-30-26(34)32-20-8-10-22-24(18-20)38-28(36-22)13-3-4-14-28/h7-10,17-18H,1-6,11-16H2,(H2,29,31,33)(H2,30,32,34).

What are the key properties of 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea?

1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea has a molecular weight of 522.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea is sourced from PubChem (CID 46786136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).