[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone

C20H25N3O3 — CID 56870007

IUPAC[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)cc2)n1
InChIInChI=1S/C20H25N3O3/c1-12-7-13(2)23(21-12)17-5-3-14(4-6-17)20(26)22-10-15-8-18(24)19(25)9-16(15)11-22/h3-7,15-16,18-19,24-25H,8-11H2,1-2H3/t15-,16+,18+,19-
InChIKeyCKGYESXOEWWULQ-XHVUQVIVSA-N
MW355.44 g/mol
LogP1.69
Rot. Bonds2

About [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone

[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone (PubChem CID 56870007) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
PubChem CID56870007
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1cc(C)n(-c2ccc(C(=O)N3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)cc2)n1
InChIInChI=1S/C20H25N3O3/c1-12-7-13(2)23(21-12)17-5-3-14(4-6-17)20(26)22-10-15-8-18(24)19(25)9-16(15)11-22/h3-7,15-16,18-19,24-25H,8-11H2,1-2H3/t15-,16+,18+,19-
InChIKeyCKGYESXOEWWULQ-XHVUQVIVSA-N
XLogP1.69
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone (CID 56870007) is [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone is Cc1cc(C)n(-c2ccc(C(=O)N3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)cc2)n1.
What is the InChIKey of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The InChIKey is CKGYESXOEWWULQ-XHVUQVIVSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-12-7-13(2)23(21-12)17-5-3-14(4-6-17)20(26)22-10-15-8-18(24)19(25)9-16(15)11-22/h3-7,15-16,18-19,24-25H,8-11H2,1-2H3/t15-,16+,18+,19-.
What are the key properties of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone has a molecular weight of 355.44 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 56870007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).