(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

C21H25N5O3 — CID 172662743

IUPAC(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
SMILESCOc1cc(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)nc(OC)n1
InChIInChI=1S/C21H25N5O3/c1-28-20-9-19(23-21(24-20)29-2)25-10-13-7-17(18(27)8-14(13)11-25)26-12-22-15-5-3-4-6-16(15)26/h3-6,9,12-14,17-18,27H,7-8,10-11H2,1-2H3/t13-,14+,17-,18-/m1/s1
InChIKeyZOQKZNBDEDXTDR-LTCOOKNTSA-N
MW395.46 g/mol
LogP2.29
Rot. Bonds4

About (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

(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 (PubChem CID 172662743) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172662743
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(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
SMILESCOc1cc(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)nc(OC)n1
InChIInChI=1S/C21H25N5O3/c1-28-20-9-19(23-21(24-20)29-2)25-10-13-7-17(18(27)8-14(13)11-25)26-12-22-15-5-3-4-6-16(15)26/h3-6,9,12-14,17-18,27H,7-8,10-11H2,1-2H3/t13-,14+,17-,18-/m1/s1
InChIKeyZOQKZNBDEDXTDR-LTCOOKNTSA-N
XLogP2.29
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661873
(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
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
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-[3-(2-methylimidazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172659359
[(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
(3aR,5R,6R,7aS)-6-(benzimidazol-1-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664783
[(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-(2,6-dimethoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2C[C@H]3C[C@@H](n4cnc5ccccc54)[C@H](O)C[C@H]3C2)nc(OC)n1.
What is the InChIKey of (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?
The InChIKey is ZOQKZNBDEDXTDR-LTCOOKNTSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-28-20-9-19(23-21(24-20)29-2)25-10-13-7-17(18(27)8-14(13)11-25)26-12-22-15-5-3-4-6-16(15)26/h3-6,9,12-14,17-18,27H,7-8,10-11H2,1-2H3/t13-,14+,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172662743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).