1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea

C37H48N4O2 — CID 134204487

About 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea

1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea (PubChem CID 134204487) has the molecular formula C37H48N4O2 and a molecular weight of 580.82 g/mol. Its IUPAC name is 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea
• PubChem CID: 134204487
• Molecular Formula: C37H48N4O2
• Molecular Weight: 580.82 g/mol
• Exact Mass: 580.38
• IUPAC Name: 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NC23CC4CC(C2)C(CCCCCCCC(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1
• InChI: InChI=1S/C37H48N4O2/c1-25-13-15-29(16-14-25)39-36(43)40-37-20-26-17-27(21-37)31(28(18-26)22-37)10-6-4-2-3-5-9-30(42)19-34-32-11-7-8-12-33(32)35-23-38-24-41(34)35/h7-8,11-16,23-24,26-28,30-31,34,42H,2-6,9-10,17-22H2,1H3,(H2,39,40,43)
• InChIKey: LNWZHMUPJQUQMO-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.82
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea (CID 134204487) is 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC23CC4CC(C2)C(CCCCCCCC(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.

What is the InChIKey of 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea?

The InChIKey is LNWZHMUPJQUQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O2/c1-25-13-15-29(16-14-25)39-36(43)40-37-20-26-17-27(21-37)31(28(18-26)22-37)10-6-4-2-3-5-9-30(42)19-34-32-11-7-8-12-33(32)35-23-38-24-41(34)35/h7-8,11-16,23-24,26-28,30-31,34,42H,2-6,9-10,17-22H2,1H3,(H2,39,40,43).

What are the key properties of 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea?

1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea has a molecular weight of 580.82 g/mol, XLogP of 8.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-hydroxy-9-(5H-imidazo[5,1-a]isoindol-5-yl)nonyl]-1-adamantyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 134204487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).