1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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

C73H70Br6Cl3N9O6S — CID 160519448

About 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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

1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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 (PubChem CID 160519448) has the molecular formula C73H70Br6Cl3N9O6S and a molecular weight of 1787.27 g/mol. Its IUPAC name is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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.

Molecular Properties

• Compound Name: 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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
• PubChem CID: 160519448
• Molecular Formula: C73H70Br6Cl3N9O6S
• Molecular Weight: 1787.27 g/mol
• Exact Mass: 1778.93
• IUPAC Name: 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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
• SMILES: CS(=O)(=O)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1.NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4C=Cc4cc(Cl)cc(Br)c43)CC2)CC1.O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C27H29Br2ClN4O2.C26H22Br2ClN3O2.C20H19Br2ClN2O2S/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36;27-20-12-19-2-1-18-13-21(29)14-22(28)24(18)25(26(19)30-15-20)17-5-7-31(8-6-17)23(33)11-16-3-9-32(34)10-4-16;1-28(26,27)25-6-4-12(5-7-25)19-18-13(9-16(23)10-17(18)22)2-3-14-8-15(21)11-24-20(14)19/h1-2,12-17,25H,3-11H2,(H2,31,36);1-4,9-10,12-15,17,25H,5-8,11H2;2-3,8-12,19H,4-7H2,1H3
• InChIKey: QUBUSRUUOHMUCJ-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 189.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1787.27
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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?

The IUPAC name of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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 (CID 160519448) is 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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.

What is the SMILES notation for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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?

The canonical SMILES for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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 is CS(=O)(=O)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1.NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4C=Cc4cc(Cl)cc(Br)c43)CC2)CC1.O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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?

The InChIKey is QUBUSRUUOHMUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Br2ClN4O2.C26H22Br2ClN3O2.C20H19Br2ClN2O2S/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36;27-20-12-19-2-1-18-13-21(29)14-22(28)24(18)25(26(19)30-15-20)17-5-7-31(8-6-17)23(33)11-16-3-9-32(34)10-4-16;1-28(26,27)25-6-4-12(5-7-25)19-18-13(9-16(23)10-17(18)22)2-3-14-8-15(21)11-24-20(14)19/h1-2,12-17,25H,3-11H2,(H2,31,36);1-4,9-10,12-15,17,25H,5-8,11H2;2-3,8-12,19H,4-7H2,1H3.

What are the key properties of 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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?

1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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 has a molecular weight of 1787.27 g/mol, XLogP of 17.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone;4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,15-dibromo-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 is sourced from PubChem (CID 160519448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).