tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide

C37H56BrClN6O3 — CID 142002802

About tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide

tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide (PubChem CID 142002802) has the molecular formula C37H56BrClN6O3 and a molecular weight of 748.25 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide.

Molecular Properties

• Compound Name: tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide
• PubChem CID: 142002802
• Molecular Formula: C37H56BrClN6O3
• Molecular Weight: 748.25 g/mol
• Exact Mass: 746.33
• IUPAC Name: tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide
• SMILES: CC.CC.CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.CCCCC(CNC=O)c1cnc[nH]1
• InChI: InChI=1S/C23H27BrClN3O2.C10H17N3O.2C2H6/c1-23(2,3)30-22(29)28-10-8-27(9-11-28)21-19-7-6-18(25)13-15(19)4-5-16-12-17(24)14-26-20(16)21;1-2-3-4-9(5-12-8-14)10-6-11-7-13-10;2*1-2/h6-7,12-14,21H,4-5,8-11H2,1-3H3;6-9H,2-5H2,1H3,(H,11,13)(H,12,14);2*1-2H3
• InChIKey: OGIFMXMEPJNVIF-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.25
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide?

The IUPAC name of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide (CID 142002802) is tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide.

What is the SMILES notation for tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide?

The canonical SMILES for tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide is CC.CC.CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.CCCCC(CNC=O)c1cnc[nH]1.

What is the InChIKey of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide?

The InChIKey is OGIFMXMEPJNVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN3O2.C10H17N3O.2C2H6/c1-23(2,3)30-22(29)28-10-8-27(9-11-28)21-19-7-6-18(25)13-15(19)4-5-16-12-17(24)14-26-20(16)21;1-2-3-4-9(5-12-8-14)10-6-11-7-13-10;2*1-2/h6-7,12-14,21H,4-5,8-11H2,1-3H3;6-9H,2-5H2,1H3,(H,11,13)(H,12,14);2*1-2H3.

What are the key properties of tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide?

tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide has a molecular weight of 748.25 g/mol, XLogP of 8.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate;ethane;N-[2-(1H-imidazol-5-yl)hexyl]formamide is sourced from PubChem (CID 142002802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).