N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide

C30H33N3O2 — CID 122499262

IUPACN-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2
InChIInChI=1S/C30H33N3O2/c34-27(13-25-23-8-4-5-9-24(23)26-17-31-18-33(25)26)30-14-20-10-21(15-30)29(22(11-20)16-30)32-28(35)12-19-6-2-1-3-7-19/h1-9,17-18,20-22,25,27,29,34H,10-16H2,(H,32,35)
InChIKeyQYPJHDVTISJSEY-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.76
Rot. Bonds6

About N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide

N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide (PubChem CID 122499262) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide
PubChem CID122499262
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC NameN-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2
InChIInChI=1S/C30H33N3O2/c34-27(13-25-23-8-4-5-9-24(23)26-17-31-18-33(25)26)30-14-20-10-21(15-30)29(22(11-20)16-30)32-28(35)12-19-6-2-1-3-7-19/h1-9,17-18,20-22,25,27,29,34H,10-16H2,(H,32,35)
InChIKeyQYPJHDVTISJSEY-UHFFFAOYSA-N
XLogP4.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide?
The IUPAC name of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide (CID 122499262) is N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2.
What is the InChIKey of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide?
The InChIKey is QYPJHDVTISJSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c34-27(13-25-23-8-4-5-9-24(23)26-17-31-18-33(25)26)30-14-20-10-21(15-30)29(22(11-20)16-30)32-28(35)12-19-6-2-1-3-7-19/h1-9,17-18,20-22,25,27,29,34H,10-16H2,(H,32,35).
What are the key properties of N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide?
N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide has a molecular weight of 467.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]-2-phenylacetamide is sourced from PubChem (CID 122499262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).