[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate

C22H27N2O5P — CID 134195249

IUPAC[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate
SMILESO=P(O)(O)OC12CC3CC(C1)CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H27N2O5P/c25-20(6-18-16-3-1-2-4-17(16)19-11-23-13-24(18)19)21-7-14-5-15(8-21)10-22(9-14,12-21)29-30(26,27)28/h1-4,11,13-15,18,20,25H,5-10,12H2,(H2,26,27,28)
InChIKeyLDBZIVICSXVJEM-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.65
Rot. Bonds5

About [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate

[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate (PubChem CID 134195249) has the molecular formula C22H27N2O5P and a molecular weight of 430.44 g/mol. Its IUPAC name is [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate
PubChem CID134195249
Molecular FormulaC22H27N2O5P
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate
SMILESO=P(O)(O)OC12CC3CC(C1)CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H27N2O5P/c25-20(6-18-16-3-1-2-4-17(16)19-11-23-13-24(18)19)21-7-14-5-15(8-21)10-22(9-14,12-21)29-30(26,27)28/h1-4,11,13-15,18,20,25H,5-10,12H2,(H2,26,27,28)
InChIKeyLDBZIVICSXVJEM-UHFFFAOYSA-N
XLogP3.65
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate?
The IUPAC name of [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate (CID 134195249) is [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate.
What is the SMILES notation for [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate?
The canonical SMILES for [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate is O=P(O)(O)OC12CC3CC(C1)CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2.
What is the InChIKey of [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate?
The InChIKey is LDBZIVICSXVJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O5P/c25-20(6-18-16-3-1-2-4-17(16)19-11-23-13-24(18)19)21-7-14-5-15(8-21)10-22(9-14,12-21)29-30(26,27)28/h1-4,11,13-15,18,20,25H,5-10,12H2,(H2,26,27,28).
What are the key properties of [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate?
[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate has a molecular weight of 430.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate is sourced from PubChem (CID 134195249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).