9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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

C55H59Cl2N5O6S2 — CID 91583967

About 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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

9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 91583967) has the molecular formula C55H59Cl2N5O6S2 and a molecular weight of 1021.15 g/mol. Its IUPAC name is 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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: 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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: 91583967
• Molecular Formula: C55H59Cl2N5O6S2
• Molecular Weight: 1021.15 g/mol
• Exact Mass: 1019.33
• IUPAC Name: 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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: CCCCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1
• InChI: InChI=1S/C31H30ClN3O4S.C24H29ClN2O2S/c1-40(38,39)34-16-12-20(13-17-34)28-24-11-10-23(32)19-22(24)18-21(25-9-4-14-33-29(25)28)6-5-15-35-30(36)26-7-2-3-8-27(26)31(35)37;1-3-4-6-18-15-19-16-20(25)8-9-21(19)23(24-22(18)7-5-12-26-24)17-10-13-27(14-11-17)30(2,28)29/h2-4,7-11,14,18-20,28H,5-6,12-13,15-17H2,1H3;5,7-9,12,15-17,23H,3-4,6,10-11,13-14H2,1-2H3
• InChIKey: NYSJDNFKSCOSNV-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 137.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.15
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 91583967) is 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 CCCCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCN3C(=O)c4ccccc4C3=O)c3cccnc32)CC1.

What is the InChIKey of 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 NYSJDNFKSCOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4S.C24H29ClN2O2S/c1-40(38,39)34-16-12-20(13-17-34)28-24-11-10-23(32)19-22(24)18-21(25-9-4-14-33-29(25)28)6-5-15-35-30(36)26-7-2-3-8-27(26)31(35)37;1-3-4-6-18-15-19-16-20(25)8-9-21(19)23(24-22(18)7-5-12-26-24)17-10-13-27(14-11-17)30(2,28)29/h2-4,7-11,14,18-20,28H,5-6,12-13,15-17H2,1H3;5,7-9,12,15-17,23H,3-4,6,10-11,13-14H2,1-2H3.

What are the key properties of 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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?

9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 1021.15 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butyl-13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;2-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-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 91583967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).