6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile

C21H21N5O — CID 172674191

IUPAC6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C21H21N5O/c22-9-14-5-6-21(23-10-14)25-11-15-7-19(20(27)8-16(15)12-25)26-13-24-17-3-1-2-4-18(17)26/h1-6,10,13,15-16,19-20,27H,7-8,11-12H2/t15-,16+,19-,20-/m1/s1
InChIKeyMNTCVECGNHBWRL-WOUAJJJCSA-N
MW359.43 g/mol
LogP2.75
Rot. Bonds2

About 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile

6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile (PubChem CID 172674191) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile
PubChem CID172674191
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C21H21N5O/c22-9-14-5-6-21(23-10-14)25-11-15-7-19(20(27)8-16(15)12-25)26-13-24-17-3-1-2-4-18(17)26/h1-6,10,13,15-16,19-20,27H,7-8,11-12H2/t15-,16+,19-,20-/m1/s1
InChIKeyMNTCVECGNHBWRL-WOUAJJJCSA-N
XLogP2.75
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
2-[[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzonitrile
CID 172658120
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172662743
2-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
CID 172655717
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 172669738
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone
CID 172663529
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172658925
6-[(3aS,6aR)-4-oxo-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 124784298
2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902
6-[5-(1-phenylcyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146074963
6-[5-(3-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 163348113
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-ethylpyrazol-3-yl)methanone
CID 172673819

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile (CID 172674191) is 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)nc1.
What is the InChIKey of 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile?
The InChIKey is MNTCVECGNHBWRL-WOUAJJJCSA-N. The full InChI is InChI=1S/C21H21N5O/c22-9-14-5-6-21(23-10-14)25-11-15-7-19(20(27)8-16(15)12-25)26-13-24-17-3-1-2-4-18(17)26/h1-6,10,13,15-16,19-20,27H,7-8,11-12H2/t15-,16+,19-,20-/m1/s1.
What are the key properties of 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile?
6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 172674191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).