(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H25ClN2O3 — CID 176503241

IUPAC(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)cn3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H25ClN2O3/c1-26-19-4-2-3-5-20(19)27-21-9-15-12-24(11-14(15)8-18(21)25)13-17-7-6-16(22)10-23-17/h2-7,10,14-15,18,21,25H,8-9,11-13H2,1H3/t14-,15+,18+,21+/m0/s1
InChIKeyYVWBQMVAYTZSEO-JTQINKHRSA-N
MW388.90 g/mol
LogP3.39
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 176503241) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID176503241
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)cn3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H25ClN2O3/c1-26-19-4-2-3-5-20(19)27-21-9-15-12-24(11-14(15)8-18(21)25)13-17-7-6-16(22)10-23-17/h2-7,10,14-15,18,21,25H,8-9,11-13H2,1H3/t14-,15+,18+,21+/m0/s1
InChIKeyYVWBQMVAYTZSEO-JTQINKHRSA-N
XLogP3.39
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-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-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 176503241) is (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)cn3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is YVWBQMVAYTZSEO-JTQINKHRSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-26-19-4-2-3-5-20(19)27-21-9-15-12-24(11-14(15)8-18(21)25)13-17-7-6-16(22)10-23-17/h2-7,10,14-15,18,21,25H,8-9,11-13H2,1H3/t14-,15+,18+,21+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 388.90 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 176503241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).