(3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C177H269N31O23S9 — CID 161445669

About (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 161445669) has the molecular formula C177H269N31O23S9 and a molecular weight of 3487.90 g/mol. Its IUPAC name is (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
• PubChem CID: 161445669
• Molecular Formula: C177H269N31O23S9
• Molecular Weight: 3487.90 g/mol
• Exact Mass: 3484.83
• IUPAC Name: (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
• SMILES: C#CCCCN1C[C@@]2(C)CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]2(C)C1.C#CCCCN1C[C@@]2(C)CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@]2(C)C1.C=S1(=O)CCN(C(=O)N2C[C@@H]3CN(c4ccc(OCC)cc4)C[C@@H]3C2)CC1.C=S1(=O)CCN(C(=O)N2C[C@@]3(C)CN(c4ccc(N5CCS(=O)(=O)CC5)cc4)C[C@@]3(C)C2)CC1.CCCCN1C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]2C1.CCCNC(=O)N1C[C@@]2(C)CN(c3ccc(N4CCS(=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.C[C@@]12CN(C(=O)NCCO)C[C@]1(C)CN(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2
• InChI: InChI=1S/C24H36N4O4S2.C24H36N4O2S.C23H33N3O2S.C22H35N5O4S.C22H35N5O3S.C22H34N4O3S.C20H29N3O3S.C20H31N3O2S/c1-23-16-27(21-6-4-20(5-7-21)25-10-14-34(31,32)15-11-25)17-24(23,2)19-28(18-23)22(29)26-8-12-33(3,30)13-9-26;1-5-6-7-12-25-17-23(2)19-27(20-24(23,3)18-25)22-10-8-21(9-11-22)26-13-15-28(16-14-26)31(4,29)30;1-4-5-6-11-24-16-22(2)18-26(19-23(22,3)17-24)21-9-7-20(8-10-21)25-12-14-29(27,28)15-13-25;1-21-14-25(15-22(21,2)17-26(16-21)20(29)23-8-13-28)19-6-4-18(5-7-19)24-9-11-27(12-10-24)32(3,30)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;1-4-9-23-20(27)26-16-21(2)14-25(15-22(21,3)17-26)19-7-5-18(6-8-19)24-10-12-30(28,29)13-11-24;1-3-26-19-6-4-18(5-7-19)22-12-16-14-23(15-17(16)13-22)20(24)21-8-10-27(2,25)11-9-21;1-2-3-8-21-13-17-15-23(16-18(17)14-21)20-6-4-19(5-7-20)22-9-11-26(24,25)12-10-22/h4-7H,3,8-19H2,1-2H3;1,8-11H,6-7,12-20H2,2-4H3;1,7-10H,5-6,11-19H2,2-3H3;4-7,28H,8-17H2,1-3H3,(H,23,29);6-9H,5,10-17H2,1-4H3,(H,23,28);5-8H,4,9-17H2,1-3H3,(H,23,27);4-7,16-17H,2-3,8-15H2,1H3;4-7,17-18H,2-3,8-16H2,1H3/t2*23-,24+;22-,23+;3*21-,22+;16-,17+;17-,18+
• InChIKey: VZVZSFSZYFMTPO-GADKTGOJSA-N
• XLogP: 14.18
• TPSA: 514.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 34
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3487.90
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The IUPAC name of (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 161445669) is (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

What is the SMILES notation for (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The canonical SMILES for (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is C#CCCCN1C[C@@]2(C)CN(c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]2(C)C1.C#CCCCN1C[C@@]2(C)CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@]2(C)C1.C=S1(=O)CCN(C(=O)N2C[C@@H]3CN(c4ccc(OCC)cc4)C[C@@H]3C2)CC1.C=S1(=O)CCN(C(=O)N2C[C@@]3(C)CN(c4ccc(N5CCS(=O)(=O)CC5)cc4)C[C@@]3(C)C2)CC1.CCCCN1C[C@@H]2CN(c3ccc(N4CCS(=O)(=O)CC4)cc3)C[C@@H]2C1.CCCNC(=O)N1C[C@@]2(C)CN(c3ccc(N4CCS(=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.C[C@@]12CN(C(=O)NCCO)C[C@]1(C)CN(c1ccc(N3CCN(S(C)(=O)=O)CC3)cc1)C2.

What is the InChIKey of (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The InChIKey is VZVZSFSZYFMTPO-GADKTGOJSA-N. The full InChI is InChI=1S/C24H36N4O4S2.C24H36N4O2S.C23H33N3O2S.C22H35N5O4S.C22H35N5O3S.C22H34N4O3S.C20H29N3O3S.C20H31N3O2S/c1-23-16-27(21-6-4-20(5-7-21)25-10-14-34(31,32)15-11-25)17-24(23,2)19-28(18-23)22(29)26-8-12-33(3,30)13-9-26;1-5-6-7-12-25-17-23(2)19-27(20-24(23,3)18-25)22-10-8-21(9-11-22)26-13-15-28(16-14-26)31(4,29)30;1-4-5-6-11-24-16-22(2)18-26(19-23(22,3)17-24)21-9-7-20(8-10-21)25-12-14-29(27,28)15-13-25;1-21-14-25(15-22(21,2)17-26(16-21)20(29)23-8-13-28)19-6-4-18(5-7-19)24-9-11-27(12-10-24)32(3,30)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;1-4-9-23-20(27)26-16-21(2)14-25(15-22(21,3)17-26)19-7-5-18(6-8-19)24-10-12-30(28,29)13-11-24;1-3-26-19-6-4-18(5-7-19)22-12-16-14-23(15-17(16)13-22)20(24)21-8-10-27(2,25)11-9-21;1-2-3-8-21-13-17-15-23(16-18(17)14-21)20-6-4-19(5-7-20)22-9-11-26(24,25)12-10-22/h4-7H,3,8-19H2,1-2H3;1,8-11H,6-7,12-20H2,2-4H3;1,7-10H,5-6,11-19H2,2-3H3;4-7,28H,8-17H2,1-3H3,(H,23,29);6-9H,5,10-17H2,1-4H3,(H,23,28);5-8H,4,9-17H2,1-3H3,(H,23,27);4-7,16-17H,2-3,8-15H2,1H3;4-7,17-18H,2-3,8-16H2,1H3/t2*23-,24+;22-,23+;3*21-,22+;16-,17+;17-,18+.

What are the key properties of (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

(3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 3487.90 g/mol, XLogP of 14.18, 34 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3a,6a-dimethyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole;4-[4-[(3aR,6aS)-3a,6a-dimethyl-2-pent-4-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;4-[4-[(3aS,6aR)-2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-N-propyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;[(3aS,6aR)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;[(3aR,6aS)-2-(4-ethoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone;(3aR,6aS)-N-ethyl-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(2-hydroxyethyl)-3a,6a-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 161445669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).