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

C23H23N3O4 — CID 172671502

IUPAC[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone
SMILESO=C(c1cccc2c1OCO2)N1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H23N3O4/c27-20-9-15-11-25(23(28)16-4-3-7-21-22(16)30-13-29-21)10-14(15)8-19(20)26-12-24-17-5-1-2-6-18(17)26/h1-7,12,14-15,19-20,27H,8-11,13H2/t14-,15+,19-,20-/m1/s1
InChIKeyZRVLJIGYWOUYRD-HRYATBACSA-N
MW405.45 g/mol
LogP2.85
Rot. Bonds2

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

[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone (PubChem CID 172671502) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone
PubChem CID172671502
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone
SMILESO=C(c1cccc2c1OCO2)N1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H23N3O4/c27-20-9-15-11-25(23(28)16-4-3-7-21-22(16)30-13-29-21)10-14(15)8-19(20)26-12-24-17-5-1-2-6-18(17)26/h1-7,12,14-15,19-20,27H,8-11,13H2/t14-,15+,19-,20-/m1/s1
InChIKeyZRVLJIGYWOUYRD-HRYATBACSA-N
XLogP2.85
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172658925
[(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
[(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]-(1-ethylpyrazol-3-yl)methanone
CID 172673819
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 172660099
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-(cyclobutylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172663488
1-[3-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 172657137
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 172671156
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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone (CID 172671502) is [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone is O=C(c1cccc2c1OCO2)N1C[C@H]2C[C@@H](n3cnc4ccccc43)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone?
The InChIKey is ZRVLJIGYWOUYRD-HRYATBACSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-20-9-15-11-25(23(28)16-4-3-7-21-22(16)30-13-29-21)10-14(15)8-19(20)26-12-24-17-5-1-2-6-18(17)26/h1-7,12,14-15,19-20,27H,8-11,13H2/t14-,15+,19-,20-/m1/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone?
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone has a molecular weight of 405.45 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzodioxol-4-yl)methanone is sourced from PubChem (CID 172671502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).