(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C21H17N3O — CID 155551216

IUPAC(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIInChI=1S/C21H17N3O/c22-10-13-5-6-14-7-8-17(21(25)18(14)9-13)20-16-4-2-1-3-15(16)19-11-23-12-24(19)20/h1-6,9,11-12,17,20-21,25H,7-8H2/t17-,20+,21-/m0/s1
InChIKeyLHCDUQIDNIJMRZ-WMQCIHAUSA-N
MW327.39 g/mol
LogP3.62
Rot. Bonds1

About (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 155551216) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID155551216
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIInChI=1S/C21H17N3O/c22-10-13-5-6-14-7-8-17(21(25)18(14)9-13)20-16-4-2-1-3-15(16)19-11-23-12-24(19)20/h1-6,9,11-12,17,20-21,25H,7-8H2/t17-,20+,21-/m0/s1
InChIKeyLHCDUQIDNIJMRZ-WMQCIHAUSA-N
XLogP3.62
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

Nlg919
CID 66558287
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
(1S)-1-cyclohexyl-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 66558554
US10233190, Example 1474
CID 66558723
US10233190, Example 1501
CID 66558811
US10233190, Example 1502
CID 66558888
US10233190, Example 1406
CID 70874317
1-cyclopentyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874391
US10233190, Example 1358
CID 70874393
1-cyclohexyl-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874453
US10233190, Example 1407
CID 70874544
(1S)-1-cyclohexyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 70874604

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 155551216) is (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2.
What is the InChIKey of (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is LHCDUQIDNIJMRZ-WMQCIHAUSA-N. The full InChI is InChI=1S/C21H17N3O/c22-10-13-5-6-14-7-8-17(21(25)18(14)9-13)20-16-4-2-1-3-15(16)19-11-23-12-24(19)20/h1-6,9,11-12,17,20-21,25H,7-8H2/t17-,20+,21-/m0/s1.
What are the key properties of (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 155551216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).