(E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate

C88H116BBrN18O10 — CID 159766423

About (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate

(E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate (PubChem CID 159766423) has the molecular formula C88H116BBrN18O10 and a molecular weight of 1676.73 g/mol. Its IUPAC name is (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate
• PubChem CID: 159766423
• Molecular Formula: C88H116BBrN18O10
• Molecular Weight: 1676.73 g/mol
• Exact Mass: 1674.84
• IUPAC Name: (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(c2ccc(CCOC/C=C/B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)CN1CCN(c2ccc(CCOC/C=C/c3cc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)ccn3)cn2)CC1.[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(Br)c1
• InChI: InChI=1S/C41H51N9O4.C26H42BN3O5.C21H23BrN6O/c1-41(2,3)54-39(52)28-47-17-19-48(20-18-47)38-13-10-29(25-44-38)15-22-53-21-6-7-30-23-31(14-16-43-30)50-32-11-12-33(50)27-49(26-32)36-24-35(45-46-40(36)42)34-8-4-5-9-37(34)51;1-24(2,3)33-23(31)20-29-13-15-30(16-14-29)22-10-9-21(19-28-22)11-18-32-17-8-12-27-34-25(4,5)26(6,7)35-27;22-20-9-13(7-8-26-20)28-14-5-6-15(28)12-27(11-14)18(21(24)25)10-17(23)16-3-1-2-4-19(16)29/h4-10,13-14,16,23-25,32-33,51H,11-12,15,17-22,26-28H2,1-3H3,(H2,42,46);8-10,12,19H,11,13-18,20H2,1-7H3;1-4,7-10,14-15,23,29H,5-6,11-12H2,(H3,24,25)/b7-6+;12-8+;18-10+,23-17-
• InChIKey: NFODTARDSKTMSC-STRQMNKQSA-N
• XLogP: 11.20
• TPSA: 332.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1676.73
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate?

The IUPAC name of (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate (CID 159766423) is (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate.

What is the SMILES notation for (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate?

The canonical SMILES for (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(c2ccc(CCOC/C=C/B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)CN1CCN(c2ccc(CCOC/C=C/c3cc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)ccn3)cn2)CC1.[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(Br)c1.

What is the InChIKey of (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate?

The InChIKey is NFODTARDSKTMSC-STRQMNKQSA-N. The full InChI is InChI=1S/C41H51N9O4.C26H42BN3O5.C21H23BrN6O/c1-41(2,3)54-39(52)28-47-17-19-48(20-18-47)38-13-10-29(25-44-38)15-22-53-21-6-7-30-23-31(14-16-43-30)50-32-11-12-33(50)27-49(26-32)36-24-35(45-46-40(36)42)34-8-4-5-9-37(34)51;1-24(2,3)33-23(31)20-29-13-15-30(16-14-29)22-10-9-21(19-28-22)11-18-32-17-8-12-27-34-25(4,5)26(6,7)35-27;22-20-9-13(7-8-26-20)28-14-5-6-15(28)12-27(11-14)18(21(24)25)10-17(23)16-3-1-2-4-19(16)29/h4-10,13-14,16,23-25,32-33,51H,11-12,15,17-22,26-28H2,1-3H3,(H2,42,46);8-10,12,19H,11,13-18,20H2,1-7H3;1-4,7-10,14-15,23,29H,5-6,11-12H2,(H3,24,25)/b7-6+;12-8+;18-10+,23-17-.

What are the key properties of (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate?

(E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate has a molecular weight of 1676.73 g/mol, XLogP of 11.20, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[8-(2-bromo-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;tert-butyl 2-[4-[5-[2-[(E)-3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate;tert-butyl 2-[4-[5-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethyl]-2-pyridinyl]piperazin-1-yl]acetate is sourced from PubChem (CID 159766423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).