4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

C66H94BBrN10O6 — CID 158987396

About 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 158987396) has the molecular formula C66H94BBrN10O6 and a molecular weight of 1214.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
• PubChem CID: 158987396
• Molecular Formula: C66H94BBrN10O6
• Molecular Weight: 1214.26 g/mol
• Exact Mass: 1212.66
• IUPAC Name: 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CC(C)N1CCC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)CC1.CC(C)N1CCC(c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C30H41N5O2.C22H33BN4O4.C14H20BrN/c1-22(2)32-14-11-25(12-15-32)23-6-8-24(9-7-23)26-20-28-27(10-13-31-35(28)21-26)33-16-18-34(19-17-33)29(36)37-30(3,4)5;1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-11(2)16-9-7-13(8-10-16)12-3-5-14(15)6-4-12/h6-10,13,20-22,25H,11-12,14-19H2,1-5H3;8-9,14-15H,10-13H2,1-7H3;3-6,11,13H,7-10H2,1-2H3
• InChIKey: JPSUPQBYKVFKBA-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 125.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.26
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The IUPAC name of 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (CID 158987396) is 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CC(C)N1CCC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)CC1.CC(C)N1CCC(c2ccc(Br)cc2)CC1.

What is the InChIKey of 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The InChIKey is JPSUPQBYKVFKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2.C22H33BN4O4.C14H20BrN/c1-22(2)32-14-11-25(12-15-32)23-6-8-24(9-7-23)26-20-28-27(10-13-31-35(28)21-26)33-16-18-34(19-17-33)29(36)37-30(3,4)5;1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-11(2)16-9-7-13(8-10-16)12-3-5-14(15)6-4-12/h6-10,13,20-22,25H,11-12,14-19H2,1-5H3;8-9,14-15H,10-13H2,1-7H3;3-6,11,13H,7-10H2,1-2H3.

What are the key properties of 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 1214.26 g/mol, XLogP of 12.37, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1-propan-2-ylpiperidine;tert-butyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158987396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).