(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C19H24Cl3N3 — CID 171330170

IUPAC(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C19H22ClN3.2ClH/c1-13-5-3-4-6-16(13)19-17-12-23(11-14(17)10-22(19)2)18-8-7-15(20)9-21-18;;/h3-9,14,17,19H,10-12H2,1-2H3;2*1H/t14-,17+,19+;;/m0../s1
InChIKeyLRPILOUDRXIYLK-WISAYRBMSA-N
MW400.78 g/mol
LogP4.63
Rot. Bonds2

About (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171330170) has the molecular formula C19H24Cl3N3 and a molecular weight of 400.78 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID171330170
Molecular FormulaC19H24Cl3N3
Molecular Weight400.78 g/mol
Exact Mass399.10
IUPAC Name(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCc1ccccc1[C@@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]2CN1C.Cl.Cl
InChIInChI=1S/C19H22ClN3.2ClH/c1-13-5-3-4-6-16(13)19-17-12-23(11-14(17)10-22(19)2)18-8-7-15(20)9-21-18;;/h3-9,14,17,19H,10-12H2,1-2H3;2*1H/t14-,17+,19+;;/m0../s1
InChIKeyLRPILOUDRXIYLK-WISAYRBMSA-N
XLogP4.63
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride with MolForge

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Related Compounds

5-(5-chloro-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185345
2-[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7-methoxy-4-methylquinoline;dihydrochloride
CID 171330223
(3R,3aS,6aR)-5-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330701
[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
CID 171911672
2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155959078
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone;hydrochloride
CID 171711431
(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171330126
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone;hydrochloride
CID 171710459
3-[(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylpropane-1-sulfonamide;dihydrochloride
CID 171330425
1-(5-chloro-2-pyridinyl)-N-methylazetidin-3-amine
CID 135136650
1-[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-amino-2-methylpropan-1-one;dihydrochloride
CID 171325467
4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride
CID 171330303

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171330170) is (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is Cc1ccccc1[C@@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]2CN1C.Cl.Cl.
What is the InChIKey of (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is LRPILOUDRXIYLK-WISAYRBMSA-N. The full InChI is InChI=1S/C19H22ClN3.2ClH/c1-13-5-3-4-6-16(13)19-17-12-23(11-14(17)10-22(19)2)18-8-7-15(20)9-21-18;;/h3-9,14,17,19H,10-12H2,1-2H3;2*1H/t14-,17+,19+;;/m0../s1.
What are the key properties of (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
(3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 400.78 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(5-chloro-2-pyridinyl)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171330170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).