2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine

C42H92N12 — CID 159408036

About 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine

2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine (PubChem CID 159408036) has the molecular formula C42H92N12 and a molecular weight of 765.28 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine.

Molecular Properties

• Compound Name: 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine
• PubChem CID: 159408036
• Molecular Formula: C42H92N12
• Molecular Weight: 765.28 g/mol
• Exact Mass: 764.76
• IUPAC Name: 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine
• SMILES: CN1CC2CN(C)CC2C1.CN1CCCN(C)CC1.CN1CCN(C)CC1.CN1C[C@@H]2C[C@H]1CN2C.C[C@@H]1CN(C)CCN1C.C[C@H]1CN(C)CCN1C
• InChI: InChI=1S/C8H16N2.C7H14N2.3C7H16N2.C6H14N2/c1-9-3-7-5-10(2)6-8(7)4-9;1-8-4-7-3-6(8)5-9(7)2;2*1-7-6-8(2)4-5-9(7)3;1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;2*7H,4-6H2,1-3H3;3-7H2,1-2H3;3-6H2,1-2H3/t;6-,7-;2*7-;;/m.010../s1
• InChIKey: LOFGQSUOAOWJKF-MBJCHBCISA-N
• XLogP: 0.74
• TPSA: 38.88 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.28
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine?

The IUPAC name of 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine (CID 159408036) is 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine.

What is the SMILES notation for 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine?

The canonical SMILES for 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine is CN1CC2CN(C)CC2C1.CN1CCCN(C)CC1.CN1CCN(C)CC1.CN1C[C@@H]2C[C@H]1CN2C.C[C@@H]1CN(C)CCN1C.C[C@H]1CN(C)CCN1C.

What is the InChIKey of 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine?

The InChIKey is LOFGQSUOAOWJKF-MBJCHBCISA-N. The full InChI is InChI=1S/C8H16N2.C7H14N2.3C7H16N2.C6H14N2/c1-9-3-7-5-10(2)6-8(7)4-9;1-8-4-7-3-6(8)5-9(7)2;2*1-7-6-8(2)4-5-9(7)3;1-8-4-3-5-9(2)7-6-8;1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;2*7H,4-6H2,1-3H3;3-7H2,1-2H3;3-6H2,1-2H3/t;6-,7-;2*7-;;/m.010../s1.

What are the key properties of 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine?

2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine has a molecular weight of 765.28 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine is sourced from PubChem (CID 159408036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).