(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol

C18H22N2O2 — CID 129282723

IUPAC(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol
SMILESCC1(C)OC(C)(C)[C@@H](O)[C@@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C18H22N2O2/c1-17(2)14(16(21)18(3,4)22-17)15-12-8-6-5-7-11(12)13-9-19-10-20(13)15/h5-10,14-16,21H,1-4H3/t14-,15+,16-/m0/s1
InChIKeyCQTKQBKKYORAGL-XHSDSOJGSA-N
MW298.39 g/mol
LogP3.02
Rot. Bonds1

About (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol

(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol (PubChem CID 129282723) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol
PubChem CID129282723
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol
SMILESCC1(C)OC(C)(C)[C@@H](O)[C@@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C18H22N2O2/c1-17(2)14(16(21)18(3,4)22-17)15-12-8-6-5-7-11(12)13-9-19-10-20(13)15/h5-10,14-16,21H,1-4H3/t14-,15+,16-/m0/s1
InChIKeyCQTKQBKKYORAGL-XHSDSOJGSA-N
XLogP3.02
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol?
The IUPAC name of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol (CID 129282723) is (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol is CC1(C)OC(C)(C)[C@@H](O)[C@@H]1[C@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol?
The InChIKey is CQTKQBKKYORAGL-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-17(2)14(16(21)18(3,4)22-17)15-12-8-6-5-7-11(12)13-9-19-10-20(13)15/h5-10,14-16,21H,1-4H3/t14-,15+,16-/m0/s1.
What are the key properties of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol?
(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol has a molecular weight of 298.39 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2,2,5,5-tetramethyloxolan-3-ol is sourced from PubChem (CID 129282723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).