ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C48H52Br3Cl2N5O4 — CID 162184664

About ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 162184664) has the molecular formula C48H52Br3Cl2N5O4 and a molecular weight of 1073.59 g/mol. Its IUPAC name is ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
• PubChem CID: 162184664
• Molecular Formula: C48H52Br3Cl2N5O4
• Molecular Weight: 1073.59 g/mol
• Exact Mass: 1069.09
• IUPAC Name: ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
• SMILES: CCCCNc1c(Br)cnc2c1CCc1cc(Cl)ccc1C2=C1CCN(C(=O)OCC)CC1.CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2ncc(Br)c3Br)CC1
• InChI: InChI=1S/C26H31BrClN3O2.C22H21Br2ClN2O2/c1-3-5-12-29-24-21-8-6-18-15-19(28)7-9-20(18)23(25(21)30-16-22(24)27)17-10-13-31(14-11-17)26(32)33-4-2;1-2-29-22(28)27-9-7-13(8-10-27)19-16-6-4-15(25)11-14(16)3-5-17-20(24)18(23)12-26-21(17)19/h7,9,15-16H,3-6,8,10-14H2,1-2H3,(H,29,30);4,6,11-12H,2-3,5,7-10H2,1H3
• InChIKey: ZPMRJQJNDRNXSU-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.59
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 162184664) is ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is CCCCNc1c(Br)cnc2c1CCc1cc(Cl)ccc1C2=C1CCN(C(=O)OCC)CC1.CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c2ncc(Br)c3Br)CC1.

What is the InChIKey of ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?

The InChIKey is ZPMRJQJNDRNXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN3O2.C22H21Br2ClN2O2/c1-3-5-12-29-24-21-8-6-18-15-19(28)7-9-20(18)23(25(21)30-16-22(24)27)17-10-13-31(14-11-17)26(32)33-4-2;1-2-29-22(28)27-9-7-13(8-10-27)19-16-6-4-15(25)11-14(16)3-5-17-20(24)18(23)12-26-21(17)19/h7,9,15-16H,3-6,8,10-14H2,1-2H3,(H,29,30);4,6,11-12H,2-3,5,7-10H2,1H3.

What are the key properties of ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?

ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 1073.59 g/mol, XLogP of 13.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-bromo-7-(butylamino)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate;ethyl 4-(6,7-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 162184664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).