(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H23ClN4O — CID 172668360

IUPAC(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(Cl)c(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C21H23ClN4O/c1-13-6-7-16(22)21(24-13)25-10-14-8-19(20(27)9-15(14)11-25)26-12-23-17-4-2-3-5-18(17)26/h2-7,12,14-15,19-20,27H,8-11H2,1H3/t14-,15+,19-,20-/m1/s1
InChIKeyVQROHBVTNCFGBL-HRYATBACSA-N
MW382.90 g/mol
LogP3.84
Rot. Bonds2

About (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172668360) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172668360
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(Cl)c(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C21H23ClN4O/c1-13-6-7-16(22)21(24-13)25-10-14-8-19(20(27)9-15(14)11-25)26-12-23-17-4-2-3-5-18(17)26/h2-7,12,14-15,19-20,27H,8-11H2,1H3/t14-,15+,19-,20-/m1/s1
InChIKeyVQROHBVTNCFGBL-HRYATBACSA-N
XLogP3.84
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

[(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
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
(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
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
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(cyclobutylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172663488
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-[3-(2-methylimidazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172659359
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 172656044
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 172670343
[(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
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
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]-pyrimidin-4-ylmethanone
CID 172658322

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172668360) is (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1ccc(Cl)c(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VQROHBVTNCFGBL-HRYATBACSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-13-6-7-16(22)21(24-13)25-10-14-8-19(20(27)9-15(14)11-25)26-12-23-17-4-2-3-5-18(17)26/h2-7,12,14-15,19-20,27H,8-11H2,1H3/t14-,15+,19-,20-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 382.90 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-(3-chloro-6-methyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172668360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).