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

C20H23ClN2O3 — CID 175641623

IUPAC(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3ncccc3Cl)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H23ClN2O3/c1-25-17-6-2-3-7-18(17)26-19-10-14-12-23(11-13(14)9-16(19)24)20-15(21)5-4-8-22-20/h2-8,13-14,16,19,24H,9-12H2,1H3/t13-,14+,16+,19+/m0/s1
InChIKeyVFLZBXGLAFEBNY-XWESNNAXSA-N
MW374.87 g/mol
LogP3.40
Rot. Bonds4

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

(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 175641623) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID175641623
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(c3ncccc3Cl)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H23ClN2O3/c1-25-17-6-2-3-7-18(17)26-19-10-14-12-23(11-13(14)9-16(19)24)20-15(21)5-4-8-22-20/h2-8,13-14,16,19,24H,9-12H2,1H3/t13-,14+,16+,19+/m0/s1
InChIKeyVFLZBXGLAFEBNY-XWESNNAXSA-N
XLogP3.40
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671084
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyridine-3-carboxamide
CID 172666411
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(3-fluoro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671689
(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
methyl 2-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,6-naphthyridin-5-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172660883
methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
CID 172670668
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 172658598
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 172655749
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 175642667
(3aR,5R,6R,7aS)-2-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655345
1-(2-chlorophenyl)-4-(3-methoxy-2-pyridinyl)piperazine
CID 171335865
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 175641623) is (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ccccc1O[C@@H]1C[C@@H]2CN(c3ncccc3Cl)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VFLZBXGLAFEBNY-XWESNNAXSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-25-17-6-2-3-7-18(17)26-19-10-14-12-23(11-13(14)9-16(19)24)20-15(21)5-4-8-22-20/h2-8,13-14,16,19,24H,9-12H2,1H3/t13-,14+,16+,19+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 374.87 g/mol, XLogP of 3.40, 4 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-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 175641623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).