trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol

C17H20N2O — CID 129282542

IUPACtrans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
SMILESO[C@@H]1CCCCC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C17H20N2O/c20-16-9-3-1-2-8-14(16)17-13-7-5-4-6-12(13)15-10-18-11-19(15)17/h4-7,10-11,14,16-17,20H,1-3,8-9H2/t14-,16-,17-/m1/s1
InChIKeyJKFRBWLTEMTALZ-DJIMGWMZSA-N
MW268.36 g/mol
LogP3.39
Rot. Bonds1

About trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol

trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol (PubChem CID 129282542) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
PubChem CID129282542
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Nametrans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
SMILESO[C@@H]1CCCCC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C17H20N2O/c20-16-9-3-1-2-8-14(16)17-13-7-5-4-6-12(13)15-10-18-11-19(15)17/h4-7,10-11,14,16-17,20H,1-3,8-9H2/t14-,16-,17-/m1/s1
InChIKeyJKFRBWLTEMTALZ-DJIMGWMZSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol?
The IUPAC name of trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol (CID 129282542) is trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol is O[C@@H]1CCCCC[C@H]1[C@H]1c2ccccc2-c2cncn21.
What is the InChIKey of trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol?
The InChIKey is JKFRBWLTEMTALZ-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H20N2O/c20-16-9-3-1-2-8-14(16)17-13-7-5-4-6-12(13)15-10-18-11-19(15)17/h4-7,10-11,14,16-17,20H,1-3,8-9H2/t14-,16-,17-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol?
trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol has a molecular weight of 268.36 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol is sourced from PubChem (CID 129282542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).