(3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C20H27N3O2 — CID 77087648

IUPAC(3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cc(C)n(-c2cccc(CN3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)c2)n1
InChIInChI=1S/C20H27N3O2/c1-13-6-14(2)23(21-13)18-5-3-4-15(7-18)10-22-11-16-8-19(24)20(25)9-17(16)12-22/h3-7,16-17,19-20,24-25H,8-12H2,1-2H3/t16-,17+,19+,20-
InChIKeySLVCORGMJROHLT-KJWXAFIESA-N
MW341.46 g/mol
LogP2.05
Rot. Bonds3

About (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 77087648) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID77087648
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cc(C)n(-c2cccc(CN3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)c2)n1
InChIInChI=1S/C20H27N3O2/c1-13-6-14(2)23(21-13)18-5-3-4-15(7-18)10-22-11-16-8-19(24)20(25)9-17(16)12-22/h3-7,16-17,19-20,24-25H,8-12H2,1-2H3/t16-,17+,19+,20-
InChIKeySLVCORGMJROHLT-KJWXAFIESA-N
XLogP2.05
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 77087648) is (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is Cc1cc(C)n(-c2cccc(CN3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)c2)n1.
What is the InChIKey of (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is SLVCORGMJROHLT-KJWXAFIESA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-6-14(2)23(21-13)18-5-3-4-15(7-18)10-22-11-16-8-19(24)20(25)9-17(16)12-22/h3-7,16-17,19-20,24-25H,8-12H2,1-2H3/t16-,17+,19+,20-.
What are the key properties of (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 341.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aS)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 77087648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).