(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

C24H25N5O2 — CID 172664783

IUPAC(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
SMILESO[C@@H]1C[C@H]2CN(Cc3nnc(-c4ccccc4)o3)C[C@H]2C[C@H]1n1cnc2ccccc21
InChIInChI=1S/C24H25N5O2/c30-22-11-18-13-28(14-23-26-27-24(31-23)16-6-2-1-3-7-16)12-17(18)10-21(22)29-15-25-19-8-4-5-9-20(19)29/h1-9,15,17-18,21-22,30H,10-14H2/t17-,18+,21-,22-/m1/s1
InChIKeyKKVVBETWVFBXDK-GMQQQROESA-N
MW415.50 g/mol
LogP3.53
Rot. Bonds4

About (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

(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 (PubChem CID 172664783) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172664783
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(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
SMILESO[C@@H]1C[C@H]2CN(Cc3nnc(-c4ccccc4)o3)C[C@H]2C[C@H]1n1cnc2ccccc21
InChIInChI=1S/C24H25N5O2/c30-22-11-18-13-28(14-23-26-27-24(31-23)16-6-2-1-3-7-16)12-17(18)10-21(22)29-15-25-19-8-4-5-9-20(19)29/h1-9,15,17-18,21-22,30H,10-14H2/t17-,18+,21-,22-/m1/s1
InChIKeyKKVVBETWVFBXDK-GMQQQROESA-N
XLogP3.53
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1C[C@H]2CN(Cc3nnc(-c4ccccc4)o3)C[C@H]2C[C@H]1n1cnc2ccccc21.
What is the InChIKey of (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?
The InChIKey is KKVVBETWVFBXDK-GMQQQROESA-N. The full InChI is InChI=1S/C24H25N5O2/c30-22-11-18-13-28(14-23-26-27-24(31-23)16-6-2-1-3-7-16)12-17(18)10-21(22)29-15-25-19-8-4-5-9-20(19)29/h1-9,15,17-18,21-22,30H,10-14H2/t17-,18+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172664783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).