1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea

C32H36N4O3 — CID 159010723

About 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea

1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea (PubChem CID 159010723) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea
• PubChem CID: 159010723
• Molecular Formula: C32H36N4O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.28
• IUPAC Name: 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea
• SMILES: CC(=O)Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1
• InChI: InChI=1S/C32H36N4O3/c1-19(37)10-20-6-8-24(9-7-20)34-31(39)35-32-14-21-11-22(15-32)30(23(12-21)16-32)29(38)13-27-25-4-2-3-5-26(25)28-17-33-18-36(27)28/h2-9,17-18,21-23,27,29-30,38H,10-16H2,1H3,(H2,34,35,39)
• InChIKey: IYKNHVCJFRNULY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea (CID 159010723) is 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea is CC(=O)Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(O)CC2c5ccccc5-c5cncn52)C(C4)C3)cc1.

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

The InChIKey is IYKNHVCJFRNULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-19(37)10-20-6-8-24(9-7-20)34-31(39)35-32-14-21-11-22(15-32)30(23(12-21)16-32)29(38)13-27-25-4-2-3-5-26(25)28-17-33-18-36(27)28/h2-9,17-18,21-23,27,29-30,38H,10-16H2,1H3,(H2,34,35,39).

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

1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea has a molecular weight of 524.67 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]-3-[4-(2-oxopropyl)phenyl]urea is sourced from PubChem (CID 159010723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).