(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C24H35Cl2N5O — CID 171329615

About (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171329615) has the molecular formula C24H35Cl2N5O and a molecular weight of 480.48 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
• PubChem CID: 171329615
• Molecular Formula: C24H35Cl2N5O
• Molecular Weight: 480.48 g/mol
• Exact Mass: 479.22
• IUPAC Name: (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
• SMILES: COc1ccc([C@@H]2[C@@H]3CN(Cc4cnc(N5CCCCC5)nc4)C[C@@H]3CN2C)cc1.Cl.Cl
• InChI: InChI=1S/C24H33N5O.2ClH/c1-27-15-20-16-28(17-22(20)23(27)19-6-8-21(30-2)9-7-19)14-18-12-25-24(26-13-18)29-10-4-3-5-11-29;;/h6-9,12-13,20,22-23H,3-5,10-11,14-17H2,1-2H3;2*1H/t20-,22+,23+;;/m0../s1
• InChIKey: JORKYBDXZKFGLP-AUBZFFHBSA-N
• XLogP: 4.05
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

The IUPAC name of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171329615) is (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

What is the SMILES notation for (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

The canonical SMILES for (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is COc1ccc([C@@H]2[C@@H]3CN(Cc4cnc(N5CCCCC5)nc4)C[C@@H]3CN2C)cc1.Cl.Cl.

What is the InChIKey of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

The InChIKey is JORKYBDXZKFGLP-AUBZFFHBSA-N. The full InChI is InChI=1S/C24H33N5O.2ClH/c1-27-15-20-16-28(17-22(20)23(27)19-6-8-21(30-2)9-7-19)14-18-12-25-24(26-13-18)29-10-4-3-5-11-29;;/h6-9,12-13,20,22-23H,3-5,10-11,14-17H2,1-2H3;2*1H/t20-,22+,23+;;/m0../s1.

What are the key properties of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 480.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171329615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).