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

C25H29N3O3 — CID 176505720

IUPAC(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H29N3O3/c1-30-22-9-5-6-10-23(22)31-24-12-19-15-28(14-18(19)11-21(24)29)16-20-13-26-27-25(20)17-7-3-2-4-8-17/h2-10,13,18-19,21,24,29H,11-12,14-16H2,1H3,(H,26,27)/t18-,19+,21+,24+/m0/s1
InChIKeyVPNHJEPTYYYGAX-YWQGAKJTSA-N
MW419.53 g/mol
LogP3.74
Rot. Bonds6

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

(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 176505720) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID176505720
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C25H29N3O3/c1-30-22-9-5-6-10-23(22)31-24-12-19-15-28(14-18(19)11-21(24)29)16-20-13-26-27-25(20)17-7-3-2-4-8-17/h2-10,13,18-19,21,24,29H,11-12,14-16H2,1H3,(H,26,27)/t18-,19+,21+,24+/m0/s1
InChIKeyVPNHJEPTYYYGAX-YWQGAKJTSA-N
XLogP3.74
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-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)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 176505720) is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VPNHJEPTYYYGAX-YWQGAKJTSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-22-9-5-6-10-23(22)31-24-12-19-15-28(14-18(19)11-21(24)29)16-20-13-26-27-25(20)17-7-3-2-4-8-17/h2-10,13,18-19,21,24,29H,11-12,14-16H2,1H3,(H,26,27)/t18-,19+,21+,24+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 419.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 176505720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).