(3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C20H27N3O2 — CID 56888813

IUPAC(3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cc(C)c(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(-n2cccn2)c1
InChIInChI=1S/C20H27N3O2/c1-13-6-14(2)17(18(7-13)23-5-3-4-21-23)12-22-10-15-8-19(24)20(25)9-16(15)11-22/h3-7,15-16,19-20,24-25H,8-12H2,1-2H3/t15-,16+,19-,20-/m0/s1
InChIKeyYVQYYQCDYYWKJU-JSJNYSNDSA-N
MW341.46 g/mol
LogP2.05
Rot. Bonds3

About (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 56888813) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID56888813
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cc(C)c(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(-n2cccn2)c1
InChIInChI=1S/C20H27N3O2/c1-13-6-14(2)17(18(7-13)23-5-3-4-21-23)12-22-10-15-8-19(24)20(25)9-16(15)11-22/h3-7,15-16,19-20,24-25H,8-12H2,1-2H3/t15-,16+,19-,20-/m0/s1
InChIKeyYVQYYQCDYYWKJU-JSJNYSNDSA-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,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)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,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 56888813) is (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is Cc1cc(C)c(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(-n2cccn2)c1.
What is the InChIKey of (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is YVQYYQCDYYWKJU-JSJNYSNDSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-6-14(2)17(18(7-13)23-5-3-4-21-23)12-22-10-15-8-19(24)20(25)9-16(15)11-22/h3-7,15-16,19-20,24-25H,8-12H2,1-2H3/t15-,16+,19-,20-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)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,5S,6S,7aS)-2-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 56888813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).