(6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol

C16H16N2O2 — CID 129296562

IUPAC(6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol
SMILESO[C@H]1CC2(COC2)[C@@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H16N2O2/c19-13-5-16(7-20-8-16)14(13)15-11-4-2-1-3-10(11)12-6-17-9-18(12)15/h1-4,6,9,13-15,19H,5,7-8H2/t13-,14-,15-/m0/s1
InChIKeyOIDUTORHTIZNRN-KKUMJFAQSA-N
MW268.32 g/mol
LogP1.85
Rot. Bonds1

About (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol

(6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol (PubChem CID 129296562) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name(6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol
PubChem CID129296562
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol
SMILESO[C@H]1CC2(COC2)[C@@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H16N2O2/c19-13-5-16(7-20-8-16)14(13)15-11-4-2-1-3-10(11)12-6-17-9-18(12)15/h1-4,6,9,13-15,19H,5,7-8H2/t13-,14-,15-/m0/s1
InChIKeyOIDUTORHTIZNRN-KKUMJFAQSA-N
XLogP1.85
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol
CID 70914230
Nlg919
CID 66558287
Acyl piperidine derivative 1
CID 70874141
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
1-cyclohexyl-2-(4H-imidazo[1,5-a]indol-4-yl)ethanol
CID 78426054
4-(1,1-Difluoro-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexan-1-ol
CID 118917109
1-Cyclohexyl-2-(10-fluoro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol
CID 118917121
1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
CID 129282689
Imidazoleisoindoles derivative 1
CID 122628163
US10233190, Example 1286
CID 66558197
2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 66558199
US10233190, Example 1374
CID 66558377

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol?
The IUPAC name of (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol (CID 129296562) is (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol.
What is the SMILES notation for (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol?
The canonical SMILES for (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol is O[C@H]1CC2(COC2)[C@@H]1[C@@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol?
The InChIKey is OIDUTORHTIZNRN-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-13-5-16(7-20-8-16)14(13)15-11-4-2-1-3-10(11)12-6-17-9-18(12)15/h1-4,6,9,13-15,19H,5,7-8H2/t13-,14-,15-/m0/s1.
What are the key properties of (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol?
(6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol has a molecular weight of 268.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-oxaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 129296562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).