(3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride

C17H21Cl3N2O2 — CID 172910910

IUPAC(3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride
SMILESCl.Cl.O[C@@H]1C[C@H]2CNC[C@H]2C[C@H]1Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H19ClN2O2.2ClH/c18-13-3-4-15(17-12(13)2-1-5-20-17)22-16-7-11-9-19-8-10(11)6-14(16)21;;/h1-5,10-11,14,16,19,21H,6-9H2;2*1H/t10-,11+,14+,16+;;/m0../s1
InChIKeyZUBWHUVOQOBAQT-ZDZMLLKASA-N
MW391.73 g/mol
LogP3.47
Rot. Bonds2

About (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride

(3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride (PubChem CID 172910910) has the molecular formula C17H21Cl3N2O2 and a molecular weight of 391.73 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride
PubChem CID172910910
Molecular FormulaC17H21Cl3N2O2
Molecular Weight391.73 g/mol
Exact Mass390.07
IUPAC Name(3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride
SMILESCl.Cl.O[C@@H]1C[C@H]2CNC[C@H]2C[C@H]1Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H19ClN2O2.2ClH/c18-13-3-4-15(17-12(13)2-1-5-20-17)22-16-7-11-9-19-8-10(11)6-14(16)21;;/h1-5,10-11,14,16,19,21H,6-9H2;2*1H/t10-,11+,14+,16+;;/m0../s1
InChIKeyZUBWHUVOQOBAQT-ZDZMLLKASA-N
XLogP3.47
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.73
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride with MolForge

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Related Compounds

methyl (2S,4R)-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 126969360
(3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride
CID 172911702
2-(5-chloroquinolin-8-yl)oxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120943944
8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
CID 120661005
CID 12945983
CID 12945983
3-(5-chloroquinolin-8-yl)oxyoxolan-2-one
CID 71408844
(3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
CID 172661462
2-(5-chloroquinolin-8-yl)oxy-N-piperidin-4-ylacetamide
CID 119386547
4-[[(5-chloroquinolin-8-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962551
4-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-3-methoxybenzoic acid
CID 172670646
calcium;5-chloroquinolin-8-ol;hydride
CID 174353815
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride?
The IUPAC name of (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride (CID 172910910) is (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride is Cl.Cl.O[C@@H]1C[C@H]2CNC[C@H]2C[C@H]1Oc1ccc(Cl)c2cccnc12.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride?
The InChIKey is ZUBWHUVOQOBAQT-ZDZMLLKASA-N. The full InChI is InChI=1S/C17H19ClN2O2.2ClH/c18-13-3-4-15(17-12(13)2-1-5-20-17)22-16-7-11-9-19-8-10(11)6-14(16)21;;/h1-5,10-11,14,16,19,21H,6-9H2;2*1H/t10-,11+,14+,16+;;/m0../s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride?
(3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride has a molecular weight of 391.73 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(5-chloroquinolin-8-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;dihydrochloride is sourced from PubChem (CID 172910910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).