tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile

C105H117BBrN19O9 — CID 158726292

About tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile

tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile (PubChem CID 158726292) has the molecular formula C105H117BBrN19O9 and a molecular weight of 1879.93 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile
• PubChem CID: 158726292
• Molecular Formula: C105H117BBrN19O9
• Molecular Weight: 1879.93 g/mol
• Exact Mass: 1877.86
• IUPAC Name: tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2N2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Br)cc2N2CCCCC2)CC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)c(N5CCNCC5)c4)cn23)cc1
• InChI: InChI=1S/C35H38N6O3.C29H29N7O.C21H30BrN3O3.C20H20BN3O2/c1-35(2,3)44-34(43)40-19-17-39(18-20-40)33(42)29-13-11-27(21-30(29)38-15-5-4-6-16-38)28-12-14-32-37-23-31(41(32)24-28)26-9-7-25(22-36)8-10-26;30-18-21-1-3-22(4-2-21)27-19-33-28-8-6-24(20-36(27)28)23-5-7-25(29(37)35-15-11-32-12-16-35)26(17-23)34-13-9-31-10-14-34;1-21(2,3)28-20(27)25-13-11-24(12-14-25)19(26)17-8-7-16(22)15-18(17)23-9-5-4-6-10-23;1-19(2)20(3,4)26-21(25-19)16-9-10-18-23-12-17(24(18)13-16)15-7-5-14(11-22)6-8-15/h7-14,21,23-24H,4-6,15-20H2,1-3H3;1-8,17,19-20,31-32H,9-16H2;7-8,15H,4-6,9-14H2,1-3H3;5-10,12-13H,1-4H3
• InChIKey: IKNSBRKPNCNZHJ-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 295.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.93
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The IUPAC name of tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile (CID 158726292) is tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile.

What is the SMILES notation for tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The canonical SMILES for tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2N2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Br)cc2N2CCCCC2)CC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)c(N5CCNCC5)c4)cn23)cc1.

What is the InChIKey of tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The InChIKey is IKNSBRKPNCNZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3.C29H29N7O.C21H30BrN3O3.C20H20BN3O2/c1-35(2,3)44-34(43)40-19-17-39(18-20-40)33(42)29-13-11-27(21-30(29)38-15-5-4-6-16-38)28-12-14-32-37-23-31(41(32)24-28)26-9-7-25(22-36)8-10-26;30-18-21-1-3-22(4-2-21)27-19-33-28-8-6-24(20-36(27)28)23-5-7-25(29(37)35-15-11-32-12-16-35)26(17-23)34-13-9-31-10-14-34;1-21(2,3)28-20(27)25-13-11-24(12-14-25)19(26)17-8-7-16(22)15-18(17)23-9-5-4-6-10-23;1-19(2)20(3,4)26-21(25-19)16-9-10-18-23-12-17(24(18)13-16)15-7-5-14(11-22)6-8-15/h7-14,21,23-24H,4-6,15-20H2,1-3H3;1-8,17,19-20,31-32H,9-16H2;7-8,15H,4-6,9-14H2,1-3H3;5-10,12-13H,1-4H3.

What are the key properties of tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile has a molecular weight of 1879.93 g/mol, XLogP of 16.52, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-bromo-2-piperidin-1-ylbenzoyl)piperazine-1-carboxylate;tert-butyl 4-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-piperidin-1-ylbenzoyl]piperazine-1-carboxylate;4-[6-[4-(piperazine-1-carbonyl)-3-piperazin-1-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 158726292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).