[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride

C27H37Cl2N3O — CID 171322541

About [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride

[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 171322541) has the molecular formula C27H37Cl2N3O and a molecular weight of 490.52 g/mol. Its IUPAC name is [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride
• PubChem CID: 171322541
• Molecular Formula: C27H37Cl2N3O
• Molecular Weight: 490.52 g/mol
• Exact Mass: 489.23
• IUPAC Name: [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride
• SMILES: Cc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3ccc(CN4CCCCC4)cc3)C[C@@H]2CN1C.Cl.Cl
• InChI: InChI=1S/C27H35N3O.2ClH/c1-20-8-4-5-9-24(20)26-25-19-30(18-23(25)17-28(26)2)27(31)22-12-10-21(11-13-22)16-29-14-6-3-7-15-29;;/h4-5,8-13,23,25-26H,3,6-7,14-19H2,1-2H3;2*1H/t23-,25+,26+;;/m0../s1
• InChIKey: HDNLMFKGTLFXBK-MLCFGVKASA-N
• XLogP: 5.20
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride?

The IUPAC name of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride (CID 171322541) is [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride.

What is the SMILES notation for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride?

The canonical SMILES for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride is Cc1ccccc1[C@@H]1[C@@H]2CN(C(=O)c3ccc(CN4CCCCC4)cc3)C[C@@H]2CN1C.Cl.Cl.

What is the InChIKey of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride?

The InChIKey is HDNLMFKGTLFXBK-MLCFGVKASA-N. The full InChI is InChI=1S/C27H35N3O.2ClH/c1-20-8-4-5-9-24(20)26-25-19-30(18-23(25)17-28(26)2)27(31)22-12-10-21(11-13-22)16-29-14-6-3-7-15-29;;/h4-5,8-13,23,25-26H,3,6-7,14-19H2,1-2H3;2*1H/t23-,25+,26+;;/m0../s1.

What are the key properties of [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride?

[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 490.52 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 171322541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).