tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine

C125H152BBr3N26O24 — CID 158617620

About tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine

tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine (PubChem CID 158617620) has the molecular formula C125H152BBr3N26O24 and a molecular weight of 2653.27 g/mol. Its IUPAC name is tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine.

Molecular Properties

• Compound Name: tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine
• PubChem CID: 158617620
• Molecular Formula: C125H152BBr3N26O24
• Molecular Weight: 2653.27 g/mol
• Exact Mass: 2648.91
• IUPAC Name: tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine
• SMILES: Brc1cn2ccnc2c(Br)n1.CC(C)(C)OC(=O)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COC(=O)CCCC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)CCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1.COC(=O)CCCC(=O)N1CCN(c2ccc(Nc3nc(Br)cn4ccnc34)cc2)CC1.COC(=O)CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.COC(=O)CCCC(=O)O.O=[N+]([O-])c1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C30H31N7O3.C22H25BrN6O3.C18H25BN2O4.C16H21N3O5.C16H23N3O3.C11H14N2O2.C6H3Br2N3.C6H10O4/c1-40-28(39)4-2-3-27(38)36-15-13-35(14-16-36)25-9-7-24(8-10-25)33-29-30-32-11-12-37(30)20-26(34-29)21-5-6-22-18-31-19-23(22)17-21;1-32-20(31)4-2-3-19(30)28-13-11-27(12-14-28)17-7-5-16(6-8-17)25-21-22-24-9-10-29(22)15-18(23)26-21;1-16(2,3)23-15(22)21-14-10-13(9-8-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-24-16(21)4-2-3-15(20)18-11-9-17(10-12-18)13-5-7-14(8-6-13)19(22)23;1-22-16(21)4-2-3-15(20)19-11-9-18(10-12-19)14-7-5-13(17)6-8-14;14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12;7-4-3-11-2-1-9-6(11)5(8)10-4;1-10-6(9)4-2-3-5(7)8/h5-12,17-18,20H,2-4,13-16,19H2,1H3,(H,33,34);5-10,15H,2-4,11-14H2,1H3,(H,25,26);8-11H,1-7H3;5-8H,2-4,9-12H2,1H3;5-8H,2-4,9-12,17H2,1H3;4-7H,1-3,8-9H2;1-3H;2-4H2,1H3,(H,7,8)
• InChIKey: HXOUCLUAUKQJAN-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 568.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 33
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2653.27
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine?

The IUPAC name of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine (CID 158617620) is tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine.

What is the SMILES notation for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine?

The canonical SMILES for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine is Brc1cn2ccnc2c(Br)n1.CC(C)(C)OC(=O)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.COC(=O)CCCC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)CCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1.COC(=O)CCCC(=O)N1CCN(c2ccc(Nc3nc(Br)cn4ccnc34)cc2)CC1.COC(=O)CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.COC(=O)CCCC(=O)O.O=[N+]([O-])c1ccc(N2CCCCC2)cc1.

What is the InChIKey of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine?

The InChIKey is HXOUCLUAUKQJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3.C22H25BrN6O3.C18H25BN2O4.C16H21N3O5.C16H23N3O3.C11H14N2O2.C6H3Br2N3.C6H10O4/c1-40-28(39)4-2-3-27(38)36-15-13-35(14-16-36)25-9-7-24(8-10-25)33-29-30-32-11-12-37(30)20-26(34-29)21-5-6-22-18-31-19-23(22)17-21;1-32-20(31)4-2-3-19(30)28-13-11-27(12-14-28)17-7-5-16(6-8-17)25-21-22-24-9-10-29(22)15-18(23)26-21;1-16(2,3)23-15(22)21-14-10-13(9-8-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-24-16(21)4-2-3-15(20)18-11-9-17(10-12-18)13-5-7-14(8-6-13)19(22)23;1-22-16(21)4-2-3-15(20)19-11-9-18(10-12-19)14-7-5-13(17)6-8-14;14-13(15)11-6-4-10(5-7-11)12-8-2-1-3-9-12;7-4-3-11-2-1-9-6(11)5(8)10-4;1-10-6(9)4-2-3-5(7)8/h5-12,17-18,20H,2-4,13-16,19H2,1H3,(H,33,34);5-10,15H,2-4,11-14H2,1H3,(H,25,26);8-11H,1-7H3;5-8H,2-4,9-12H2,1H3;5-8H,2-4,9-12,17H2,1H3;4-7H,1-3,8-9H2;1-3H;2-4H2,1H3,(H,7,8).

What are the key properties of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine?

tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine has a molecular weight of 2653.27 g/mol, XLogP of 18.51, 33 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;5-methoxy-5-oxopentanoic acid;methyl 5-[4-(4-aminophenyl)piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-5-oxopentanoate;methyl 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-oxopentanoate;1-(4-nitrophenyl)piperidine is sourced from PubChem (CID 158617620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).