3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione

C52H56Cl2N8O6S2 — CID 159200283

About 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione

3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione (PubChem CID 159200283) has the molecular formula C52H56Cl2N8O6S2 and a molecular weight of 1024.11 g/mol. Its IUPAC name is 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione
• PubChem CID: 159200283
• Molecular Formula: C52H56Cl2N8O6S2
• Molecular Weight: 1024.11 g/mol
• Exact Mass: 1022.31
• IUPAC Name: 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione
• SMILES: CS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(CCCN)c3cccnc32)CC1.CS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1
• InChI: InChI=1S/C30H29ClN4O4S.C22H27ClN4O2S/c1-40(38,39)34-16-14-33(15-17-34)28-24-11-10-22(31)19-21(24)18-20(23-9-4-12-32-27(23)28)6-5-13-35-29(36)25-7-2-3-8-26(25)30(35)37;1-30(28,29)27-12-10-26(11-13-27)22-20-7-6-18(23)15-17(20)14-16(4-2-8-24)19-5-3-9-25-21(19)22/h2-4,7-12,18-19,28H,5-6,13-17H2,1H3;3,5-7,9,14-15,22H,2,4,8,10-13,24H2,1H3
• InChIKey: KPERPYGWAXUBFU-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 170.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.11
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?

The IUPAC name of 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione (CID 159200283) is 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione.

What is the SMILES notation for 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?

The canonical SMILES for 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione is CS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(CCCN)c3cccnc32)CC1.CS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1.

What is the InChIKey of 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?

The InChIKey is KPERPYGWAXUBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4S.C22H27ClN4O2S/c1-40(38,39)34-16-14-33(15-17-34)28-24-11-10-22(31)19-21(24)18-20(23-9-4-12-32-27(23)28)6-5-13-35-29(36)25-7-2-3-8-26(25)30(35)37;1-30(28,29)27-12-10-26(11-13-27)22-20-7-6-18(23)15-17(20)14-16(4-2-8-24)19-5-3-9-25-21(19)22/h2-4,7-12,18-19,28H,5-6,13-17H2,1H3;3,5-7,9,14-15,22H,2,4,8,10-13,24H2,1H3.

What are the key properties of 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione?

3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione has a molecular weight of 1024.11 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propan-1-amine;2-[3-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 159200283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).