1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone

C20H27N3O3 — CID 118790261

IUPAC1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
SMILESCC(C)c1nc2ccccc2n1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-12(2)20-21-15-5-3-4-6-16(15)23(20)11-19(26)22-9-13-7-17(24)18(25)8-14(13)10-22/h3-6,12-14,17-18,24-25H,7-11H2,1-2H3/t13-,14+,17-,18-/m0/s1
InChIKeyKVUCSFYEHXQKKW-DACLVMHWSA-N
MW357.45 g/mol
LogP1.75
Rot. Bonds3

About 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone

1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone (PubChem CID 118790261) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
PubChem CID118790261
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
SMILESCC(C)c1nc2ccccc2n1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-12(2)20-21-15-5-3-4-6-16(15)23(20)11-19(26)22-9-13-7-17(24)18(25)8-14(13)10-22/h3-6,12-14,17-18,24-25H,7-11H2,1-2H3/t13-,14+,17-,18-/m0/s1
InChIKeyKVUCSFYEHXQKKW-DACLVMHWSA-N
XLogP1.75
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone (CID 118790261) is 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone is CC(C)c1nc2ccccc2n1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
The InChIKey is KVUCSFYEHXQKKW-DACLVMHWSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-12(2)20-21-15-5-3-4-6-16(15)23(20)11-19(26)22-9-13-7-17(24)18(25)8-14(13)10-22/h3-6,12-14,17-18,24-25H,7-11H2,1-2H3/t13-,14+,17-,18-/m0/s1.
What are the key properties of 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone has a molecular weight of 357.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 118790261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).