4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate

C66H81Br2Cl2N17O7 — CID 157487119

About 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate

4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 157487119) has the molecular formula C66H81Br2Cl2N17O7 and a molecular weight of 1455.20 g/mol. Its IUPAC name is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 157487119
• Molecular Formula: C66H81Br2Cl2N17O7
• Molecular Weight: 1455.20 g/mol
• Exact Mass: 1451.42
• IUPAC Name: 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2C(=O)NCCn2ccnc2)CC1.NC(=O)N1CCC(NC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2C(=O)NCCn2ccnc2)CC1
• InChI: InChI=1S/C35H44BrClN8O4.C31H37BrClN9O3/c1-35(2,3)49-34(48)43-12-8-27(9-13-43)41-33(47)45-17-16-44(21-29(45)32(46)39-11-15-42-14-10-38-22-42)31-28-7-6-26(37)19-23(28)4-5-24-18-25(36)20-40-30(24)31;32-22-15-21-2-1-20-16-23(33)3-4-25(20)28(27(21)37-17-22)41-13-14-42(31(45)38-24-5-9-40(10-6-24)30(34)44)26(18-41)29(43)36-8-12-39-11-7-35-19-39/h6-7,10,14,18-20,22,27,29,31H,4-5,8-9,11-13,15-17,21H2,1-3H3,(H,39,46)(H,41,47);3-4,7,11,15-17,19,24,26,28H,1-2,5-6,8-10,12-14,18H2,(H2,34,44)(H,36,43)(H,38,45)
• InChIKey: BWVRAZBDPCMTBN-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 266.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.20
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate (CID 157487119) is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2C(=O)NCCn2ccnc2)CC1.NC(=O)N1CCC(NC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2C(=O)NCCn2ccnc2)CC1.

What is the InChIKey of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is BWVRAZBDPCMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrClN8O4.C31H37BrClN9O3/c1-35(2,3)49-34(48)43-12-8-27(9-13-43)41-33(47)45-17-16-44(21-29(45)32(46)39-11-15-42-14-10-38-22-42)31-28-7-6-26(37)19-23(28)4-5-24-18-25(36)20-40-30(24)31;32-22-15-21-2-1-20-16-23(33)3-4-25(20)28(27(21)37-17-22)41-13-14-42(31(45)38-24-5-9-40(10-6-24)30(34)44)26(18-41)29(43)36-8-12-39-11-7-35-19-39/h6-7,10,14,18-20,22,27,29,31H,4-5,8-9,11-13,15-17,21H2,1-3H3,(H,39,46)(H,41,47);3-4,7,11,15-17,19,24,26,28H,1-2,5-6,8-10,12-14,18H2,(H2,34,44)(H,36,43)(H,38,45).

What are the key properties of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?

4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 1455.20 g/mol, XLogP of 7.73, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(1-carbamoylpiperidin-4-yl)-2-N-(2-imidazol-1-ylethyl)piperazine-1,2-dicarboxamide;tert-butyl 4-[[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(2-imidazol-1-ylethylcarbamoyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157487119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).