(3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C65H100BrN11O9S2 — CID 158780138

About (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 158780138) has the molecular formula C65H100BrN11O9S2 and a molecular weight of 1323.62 g/mol. Its IUPAC name is (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 158780138
• Molecular Formula: C65H100BrN11O9S2
• Molecular Weight: 1323.62 g/mol
• Exact Mass: 1321.63
• IUPAC Name: (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3ccc(Br)cc3)C[C@@]2(C)C1.CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]2(C)C1.CCNC(=O)N1C[C@@]2(C)CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]2(C)C1
• InChI: InChI=1S/C24H38N4O4S.C22H35N5O3S.C19H27BrN2O2/c1-22(2,3)32-21(29)27-17-23(4)15-26(16-24(23,5)18-27)20-9-7-19(8-10-20)25-11-13-28(14-12-25)33(6,30)31;1-5-23-20(28)26-16-21(2)14-25(15-22(21,3)17-26)19-8-6-18(7-9-19)24-10-12-27(13-11-24)31(4,29)30;1-17(2,3)24-16(23)22-12-18(4)10-21(11-19(18,5)13-22)15-8-6-14(20)7-9-15/h7-10H,11-18H2,1-6H3;6-9H,5,10-17H2,1-4H3,(H,23,28);6-9H,10-13H2,1-5H3/t23-,24+;21-,22+;18-,19+
• InChIKey: IQYTWPTVNBKDFO-NERXBWOTSA-N
• XLogP: 9.03
• TPSA: 182.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.62
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 158780138) is (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3ccc(Br)cc3)C[C@@]2(C)C1.CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]2(C)C1.CCNC(=O)N1C[C@@]2(C)CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]2(C)C1.

What is the InChIKey of (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is IQYTWPTVNBKDFO-NERXBWOTSA-N. The full InChI is InChI=1S/C24H38N4O4S.C22H35N5O3S.C19H27BrN2O2/c1-22(2,3)32-21(29)27-17-23(4)15-26(16-24(23,5)18-27)20-9-7-19(8-10-20)25-11-13-28(14-12-25)33(6,30)31;1-5-23-20(28)26-16-21(2)14-25(15-22(21,3)17-26)19-8-6-18(7-9-19)24-10-12-27(13-11-24)31(4,29)30;1-17(2,3)24-16(23)22-12-18(4)10-21(11-19(18,5)13-22)15-8-6-14(20)7-9-15/h7-10H,11-18H2,1-6H3;6-9H,5,10-17H2,1-4H3,(H,23,28);6-9H,10-13H2,1-5H3/t23-,24+;21-,22+;18-,19+.

What are the key properties of (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

(3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 1323.62 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;tert-butyl (3aS,6aR)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-(4-bromophenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 158780138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).