(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H29N3O3S — CID 172672254

IUPAC(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cc(SC)c(OC)cc1CN1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H29N3O3S/c1-26-19-10-21(28-3)20(27-2)9-16(19)13-23-11-14-7-17(24-6-4-5-22-24)18(25)8-15(14)12-23/h4-6,9-10,14-15,17-18,25H,7-8,11-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyFDEPZPWMCVFWAT-CYGHRXIMSA-N
MW403.55 g/mol
LogP3.07
Rot. Bonds6

About (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172672254) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172672254
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cc(SC)c(OC)cc1CN1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H29N3O3S/c1-26-19-10-21(28-3)20(27-2)9-16(19)13-23-11-14-7-17(24-6-4-5-22-24)18(25)8-15(14)12-23/h4-6,9-10,14-15,17-18,25H,7-8,11-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyFDEPZPWMCVFWAT-CYGHRXIMSA-N
XLogP3.07
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172672254) is (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1cc(SC)c(OC)cc1CN1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is FDEPZPWMCVFWAT-CYGHRXIMSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-26-19-10-21(28-3)20(27-2)9-16(19)13-23-11-14-7-17(24-6-4-5-22-24)18(25)8-15(14)12-23/h4-6,9-10,14-15,17-18,25H,7-8,11-13H2,1-3H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 403.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172672254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).