1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C31H34N4O2 — CID 134203184

About 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 134203184) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

• Compound Name: 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
• PubChem CID: 134203184
• Molecular Formula: C31H34N4O2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
• SMILES: OC(CC1c2ccccc2-c2cncn21)C12CC3CC(C1)C(CCNc1nc4ccccc4o1)C(C3)C2
• InChI: InChI=1S/C31H34N4O2/c36-29(13-26-23-5-1-2-6-24(23)27-17-32-18-35(26)27)31-14-19-11-20(15-31)22(21(12-19)16-31)9-10-33-30-34-25-7-3-4-8-28(25)37-30/h1-8,17-22,26,29,36H,9-16H2,(H,33,34)
• InChIKey: FALBPYDSJLKHEI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 76.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The IUPAC name of 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 134203184) is 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

What is the SMILES notation for 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The canonical SMILES for 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol is OC(CC1c2ccccc2-c2cncn21)C12CC3CC(C1)C(CCNc1nc4ccccc4o1)C(C3)C2.

What is the InChIKey of 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

The InChIKey is FALBPYDSJLKHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c36-29(13-26-23-5-1-2-6-24(23)27-17-32-18-35(26)27)31-14-19-11-20(15-31)22(21(12-19)16-31)9-10-33-30-34-25-7-3-4-8-28(25)37-30/h1-8,17-22,26,29,36H,9-16H2,(H,33,34).

What are the key properties of 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?

1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 494.64 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1,3-benzoxazol-2-ylamino)ethyl]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 134203184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).