3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C56H73N8O4S2+ — CID 160761231

About 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 160761231) has the molecular formula C56H73N8O4S2+ and a molecular weight of 986.39 g/mol. Its IUPAC name is 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 160761231
• Molecular Formula: C56H73N8O4S2+
• Molecular Weight: 986.39 g/mol
• Exact Mass: 985.52
• IUPAC Name: 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: O=C1NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]12.O=C1[C@H]2[C@H]3CCC(C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1.c1ccc2c(N3CC[N+]4(CC3)C[C@H]3CCCC[C@H]3C4)nsc2c1
• InChI: InChI=1S/C28H36N4O2S.C19H26N3S.C9H11NO2/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;1-2-6-16-14-22(13-15(16)5-1)11-9-21(10-12-22)19-17-7-3-4-8-18(17)23-20-19;11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;3-4,7-8,15-16H,1-2,5-6,9-14H2;4-7H,1-3H2,(H,10,11,12)/q;+1;/t18-,19?,20+,21-,24-,25+;15-,16+;4-,5+,6-,7+/m0../s1
• InChIKey: RYCCZPUIGMUVPU-GJIOYEIPSA-N
• XLogP: 8.31
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.39
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 160761231) is 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]12.O=C1[C@H]2[C@H]3CCC(C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1.c1ccc2c(N3CC[N+]4(CC3)C[C@H]3CCCC[C@H]3C4)nsc2c1.

What is the InChIKey of 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is RYCCZPUIGMUVPU-GJIOYEIPSA-N. The full InChI is InChI=1S/C28H36N4O2S.C19H26N3S.C9H11NO2/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;1-2-6-16-14-22(13-15(16)5-1)11-9-21(10-12-22)19-17-7-3-4-8-18(17)23-20-19;11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;3-4,7-8,15-16H,1-2,5-6,9-14H2;4-7H,1-3H2,(H,10,11,12)/q;+1;/t18-,19?,20+,21-,24-,25+;15-,16+;4-,5+,6-,7+/m0../s1.

What are the key properties of 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?

3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 986.39 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,7aR)-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl]-1,2-benzothiazole;(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 160761231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).