13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate

C78H91Cl3N10O9S4 — CID 159186654

About 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate

13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate (PubChem CID 159186654) has the molecular formula C78H91Cl3N10O9S4 and a molecular weight of 1547.27 g/mol. Its IUPAC name is 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate.

Molecular Properties

• Compound Name: 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
• PubChem CID: 159186654
• Molecular Formula: C78H91Cl3N10O9S4
• Molecular Weight: 1547.27 g/mol
• Exact Mass: 1544.49
• IUPAC Name: 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate
• SMILES: COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cnc(C)c3)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cncc3C)c3cccnc32)CC1
• InChI: InChI=1S/2C27H31ClN4O2S.C24H29ClN2O5S2/c1-19-17-29-18-31(19)12-4-5-21-15-22-16-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-13-32(14-10-20)35-34-33-2;1-19-17-31(18-30-19)12-4-5-21-15-22-16-23(28)7-8-24(22)26(27-25(21)6-3-11-29-27)20-9-13-32(14-10-20)35-34-33-2;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23/h2*3,6-8,11,15-18,20,26H,4-5,9-10,12-14H2,1-2H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3
• InChIKey: KNOOTJVTIFSRBQ-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 182.78 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.27
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?

The IUPAC name of 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate (CID 159186654) is 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate.

What is the SMILES notation for 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?

The canonical SMILES for 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate is COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cnc(C)c3)c3cccnc32)CC1.COOSN1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cncc3C)c3cccnc32)CC1.

What is the InChIKey of 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?

The InChIKey is KNOOTJVTIFSRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31ClN4O2S.C24H29ClN2O5S2/c1-19-17-29-18-31(19)12-4-5-21-15-22-16-23(28)7-8-24(22)26(27-25(21)6-3-11-30-27)20-9-13-32(14-10-20)35-34-33-2;1-19-17-31(18-30-19)12-4-5-21-15-22-16-23(28)7-8-24(22)26(27-25(21)6-3-11-29-27)20-9-13-32(14-10-20)35-34-33-2;1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-31-34(2,28)29)22-6-3-11-26-24(22)23/h2*3,6-8,11,15-18,20,26H,4-5,9-10,12-14H2,1-2H3;3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3.

What are the key properties of 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate?

13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate has a molecular weight of 1547.27 g/mol, XLogP of 18.45, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-9-[3-(4-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;13-chloro-9-[3-(5-methylimidazol-1-yl)propyl]-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;3-[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl methanesulfonate is sourced from PubChem (CID 159186654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).