2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride

C22H30Cl2N2O2 — CID 171330719

IUPAC2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride
SMILESCN1C[C@H]2CN(Cc3cccc(OCCO)c3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H28N2O2.2ClH/c1-23-14-19-15-24(13-17-6-5-9-20(12-17)26-11-10-25)16-21(19)22(23)18-7-3-2-4-8-18;;/h2-9,12,19,21-22,25H,10-11,13-16H2,1H3;2*1H/t19-,21+,22-;;/m0../s1
InChIKeyRZGOWFPQYVBPAT-FRJQNZBKSA-N
MW425.40 g/mol
LogP3.64
Rot. Bonds6

About 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride

2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride (PubChem CID 171330719) has the molecular formula C22H30Cl2N2O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride
PubChem CID171330719
Molecular FormulaC22H30Cl2N2O2
Molecular Weight425.40 g/mol
Exact Mass424.17
IUPAC Name2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride
SMILESCN1C[C@H]2CN(Cc3cccc(OCCO)c3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H28N2O2.2ClH/c1-23-14-19-15-24(13-17-6-5-9-20(12-17)26-11-10-25)16-21(19)22(23)18-7-3-2-4-8-18;;/h2-9,12,19,21-22,25H,10-11,13-16H2,1H3;2*1H/t19-,21+,22-;;/m0../s1
InChIKeyRZGOWFPQYVBPAT-FRJQNZBKSA-N
XLogP3.64
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride with MolForge

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Related Compounds

(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329841
(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708029
(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138387669
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenoxypropan-1-one;hydrochloride
CID 171707746
2-[3-[[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methyl]phenoxy]ethanol
CID 134699437
(3S,4R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770211
2-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]benzonitrile;dihydrochloride
CID 171325140
2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
CID 134705465
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 70731413
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride?
The IUPAC name of 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride (CID 171330719) is 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride.
What is the SMILES notation for 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride?
The canonical SMILES for 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride is CN1C[C@H]2CN(Cc3cccc(OCCO)c3)C[C@H]2[C@@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride?
The InChIKey is RZGOWFPQYVBPAT-FRJQNZBKSA-N. The full InChI is InChI=1S/C22H28N2O2.2ClH/c1-23-14-19-15-24(13-17-6-5-9-20(12-17)26-11-10-25)16-21(19)22(23)18-7-3-2-4-8-18;;/h2-9,12,19,21-22,25H,10-11,13-16H2,1H3;2*1H/t19-,21+,22-;;/m0../s1.
What are the key properties of 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride?
2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride has a molecular weight of 425.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R,3aS,6aR)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethanol;dihydrochloride is sourced from PubChem (CID 171330719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).