benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate

C26H29N3O3 — CID 118931223

About benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate

benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate (PubChem CID 118931223) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate
• PubChem CID: 118931223
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate
• SMILES: O=C(NC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1)OCc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-25(14-23-21-8-4-5-9-22(21)24-15-27-17-29(23)24)19-10-12-20(13-11-19)28-26(31)32-16-18-6-2-1-3-7-18/h1-9,15,17,19-20,23,25,30H,10-14,16H2,(H,28,31)
• InChIKey: JIMIJAWBIANAPQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate?

The IUPAC name of benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate (CID 118931223) is benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate is O=C(NC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate?

The InChIKey is JIMIJAWBIANAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-25(14-23-21-8-4-5-9-22(21)24-15-27-17-29(23)24)19-10-12-20(13-11-19)28-26(31)32-16-18-6-2-1-3-7-18/h1-9,15,17,19-20,23,25,30H,10-14,16H2,(H,28,31).

What are the key properties of benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate?

benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 118931223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).