(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

C19H25Cl3N2S — CID 171330701

About (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

(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 (PubChem CID 171330701) has the molecular formula C19H25Cl3N2S and a molecular weight of 419.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171330701
• Molecular Formula: C19H25Cl3N2S
• Molecular Weight: 419.85 g/mol
• Exact Mass: 418.08
• IUPAC Name: (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
• SMILES: Cc1ccccc1[C@H]1[C@@H]2CN(Cc3ccc(Cl)s3)C[C@@H]2CN1C.Cl.Cl
• InChI: InChI=1S/C19H23ClN2S.2ClH/c1-13-5-3-4-6-16(13)19-17-12-22(10-14(17)9-21(19)2)11-15-7-8-18(20)23-15;;/h3-8,14,17,19H,9-12H2,1-2H3;2*1H/t14-,17+,19-;;/m0../s1
• InChIKey: FXLOJYAAMVWLAU-KFWHTRIGSA-N
• XLogP: 5.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.85
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccccc1[C@H]1[C@@H]2CN(Cc3ccc(Cl)s3)C[C@@H]2CN1C.Cl.Cl.

What is the InChIKey of (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?

The InChIKey is FXLOJYAAMVWLAU-KFWHTRIGSA-N. The full InChI is InChI=1S/C19H23ClN2S.2ClH/c1-13-5-3-4-6-16(13)19-17-12-22(10-14(17)9-21(19)2)11-15-7-8-18(20)23-15;;/h3-8,14,17,19H,9-12H2,1-2H3;2*1H/t14-,17+,19-;;/m0../s1.

What are the key properties of (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?

(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 has a molecular weight of 419.85 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171330701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).