1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea

C30H34N4O2 — CID 134204244

About 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea

1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea (PubChem CID 134204244) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea
• PubChem CID: 134204244
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)NC12CC3CC(C1)C(CC(O)CC1c4ccccc4-c4cncn41)C(C3)C2
• InChI: InChI=1S/C30H34N4O2/c35-23(13-27-24-8-4-5-9-25(24)28-17-31-18-34(27)28)12-26-20-10-19-11-21(26)16-30(14-19,15-20)33-29(36)32-22-6-2-1-3-7-22/h1-9,17-21,23,26-27,35H,10-16H2,(H2,32,33,36)
• InChIKey: CGLBNUPAJPELDN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?

The IUPAC name of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea (CID 134204244) is 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?

The canonical SMILES for 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea is O=C(Nc1ccccc1)NC12CC3CC(C1)C(CC(O)CC1c4ccccc4-c4cncn41)C(C3)C2.

What is the InChIKey of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?

The InChIKey is CGLBNUPAJPELDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c35-23(13-27-24-8-4-5-9-25(24)28-17-31-18-34(27)28)12-26-20-10-19-11-21(26)16-30(14-19,15-20)33-29(36)32-22-6-2-1-3-7-22/h1-9,17-21,23,26-27,35H,10-16H2,(H2,32,33,36).

What are the key properties of 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea?

1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea has a molecular weight of 482.63 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)propyl]-1-adamantyl]-3-phenylurea is sourced from PubChem (CID 134204244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).