(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

C24H28N4O — CID 154813155

IUPAC(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1ccc(CN2C[C@H]3C[C@H](Oc4ccccn4)[C@@H](n4cccn4)C[C@H]3C2)cc1
InChIInChI=1S/C24H28N4O/c1-18-6-8-19(9-7-18)15-27-16-20-13-22(28-12-4-11-26-28)23(14-21(20)17-27)29-24-5-2-3-10-25-24/h2-12,20-23H,13-17H2,1H3/t20-,21+,22-,23-/m0/s1
InChIKeyMIGNXGZVZMDBIO-BJESRGMDSA-N
MW388.52 g/mol
LogP4.12
Rot. Bonds5

About (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813155) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813155
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1ccc(CN2C[C@H]3C[C@H](Oc4ccccn4)[C@@H](n4cccn4)C[C@H]3C2)cc1
InChIInChI=1S/C24H28N4O/c1-18-6-8-19(9-7-18)15-27-16-20-13-22(28-12-4-11-26-28)23(14-21(20)17-27)29-24-5-2-3-10-25-24/h2-12,20-23H,13-17H2,1H3/t20-,21+,22-,23-/m0/s1
InChIKeyMIGNXGZVZMDBIO-BJESRGMDSA-N
XLogP4.12
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813155) is (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cc1ccc(CN2C[C@H]3C[C@H](Oc4ccccn4)[C@@H](n4cccn4)C[C@H]3C2)cc1.
What is the InChIKey of (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is MIGNXGZVZMDBIO-BJESRGMDSA-N. The full InChI is InChI=1S/C24H28N4O/c1-18-6-8-19(9-7-18)15-27-16-20-13-22(28-12-4-11-26-28)23(14-21(20)17-27)29-24-5-2-3-10-25-24/h2-12,20-23H,13-17H2,1H3/t20-,21+,22-,23-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 388.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).