tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C77H88Br6Cl3N9O5 — CID 157229784

About tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 157229784) has the molecular formula C77H88Br6Cl3N9O5 and a molecular weight of 1805.39 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 157229784
• Molecular Formula: C77H88Br6Cl3N9O5
• Molecular Weight: 1805.39 g/mol
• Exact Mass: 1797.11
• IUPAC Name: tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.Clc1ccc2c(c1Br)CCc1cc(Br)cnc1C2C1CCNCC1.NC(=O)N1CCC(CC(=O)N2CCC(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1
• InChI: InChI=1S/C31H38Br2ClN3O3.C27H31Br2ClN4O2.C19H19Br2ClN2/c1-31(2,3)40-30(39)37-12-8-19(9-13-37)16-26(38)36-14-10-20(11-15-36)27-23-6-7-25(34)28(33)24(23)5-4-21-17-22(32)18-35-29(21)27;28-19-14-18-1-2-21-20(3-4-22(30)25(21)29)24(26(18)32-15-19)17-7-11-33(12-8-17)23(35)13-16-5-9-34(10-6-16)27(31)36;20-13-9-12-1-2-15-14(3-4-16(22)18(15)21)17(19(12)24-10-13)11-5-7-23-8-6-11/h6-7,17-20,27H,4-5,8-16H2,1-3H3;3-4,14-17,24H,1-2,5-13H2,(H2,31,36);3-4,9-11,17,23H,1-2,5-8H2
• InChIKey: ATYSXKBRRRMXFH-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 167.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1805.39
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The IUPAC name of tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 157229784) is tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

What is the SMILES notation for tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The canonical SMILES for tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.Clc1ccc2c(c1Br)CCc1cc(Br)cnc1C2C1CCNCC1.NC(=O)N1CCC(CC(=O)N2CCC(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The InChIKey is ATYSXKBRRRMXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Br2ClN3O3.C27H31Br2ClN4O2.C19H19Br2ClN2/c1-31(2,3)40-30(39)37-12-8-19(9-13-37)16-26(38)36-14-10-20(11-15-36)27-23-6-7-25(34)28(33)24(23)5-4-21-17-22(32)18-35-29(21)27;28-19-14-18-1-2-21-20(3-4-22(30)25(21)29)24(26(18)32-15-19)17-7-11-33(12-8-17)23(35)13-16-5-9-34(10-6-16)27(31)36;20-13-9-12-1-2-15-14(3-4-16(22)18(15)21)17(19(12)24-10-13)11-5-7-23-8-6-11/h6-7,17-20,27H,4-5,8-16H2,1-3H3;3-4,14-17,24H,1-2,5-13H2,(H2,31,36);3-4,9-11,17,23H,1-2,5-8H2.

What are the key properties of tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 1805.39 g/mol, XLogP of 19.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 157229784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).