tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate

C79H110BBrN16O11 — CID 158919693

IUPACtert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate
SMILESCC#CC.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.CCC.CCO.O.O.O.O.OB(O)c1cncnc1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1
InChIInChI=1S/C20H24N4O2.C16H21BrN2O2.2C15H16N4.C4H5BN2O2.C4H6.C3H8.C2H6O.4H2O/c1-20(2,3)26-19(25)24-16-4-5-18(24)17(7-16)14-6-13(8-21-9-14)15-10-22-12-23-11-15;1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;2*1-2-15-14(4-13(1)19-15)11-3-10(5-16-6-11)12-7-17-9-18-8-12;8-5(9)4-1-6-3-7-2-4;1-3-4-2;1-3-2;1-2-3;;;;/h6,8-12,16-18H,4-5,7H2,1-3H3;6,8-9,12-14H,4-5,7H2,1-3H3;2*3,5-9,13-15,19H,1-2,4H2;1-3,8-9H;1-2H3;3H2,1-2H3;3H,2H2,1H3;4*1H2
InChIKeyKWGXUKBUHIEUNW-UHFFFAOYSA-N
MW1550.57 g/mol
LogP9.49
Rot. Bonds8

About tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate

tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate (PubChem CID 158919693) has the molecular formula C79H110BBrN16O11 and a molecular weight of 1550.57 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate
PubChem CID158919693
Molecular FormulaC79H110BBrN16O11
Molecular Weight1550.57 g/mol
Exact Mass1548.78
IUPAC Nametert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate
SMILESCC#CC.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.CCC.CCO.O.O.O.O.OB(O)c1cncnc1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1
InChIInChI=1S/C20H24N4O2.C16H21BrN2O2.2C15H16N4.C4H5BN2O2.C4H6.C3H8.C2H6O.4H2O/c1-20(2,3)26-19(25)24-16-4-5-18(24)17(7-16)14-6-13(8-21-9-14)15-10-22-12-23-11-15;1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;2*1-2-15-14(4-13(1)19-15)11-3-10(5-16-6-11)12-7-17-9-18-8-12;8-5(9)4-1-6-3-7-2-4;1-3-4-2;1-3-2;1-2-3;;;;/h6,8-12,16-18H,4-5,7H2,1-3H3;6,8-9,12-14H,4-5,7H2,1-3H3;2*3,5-9,13-15,19H,1-2,4H2;1-3,8-9H;1-2H3;3H2,1-2H3;3H,2H2,1H3;4*1H2
InChIKeyKWGXUKBUHIEUNW-UHFFFAOYSA-N
XLogP9.49
TPSA424.51 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.57
LogP ≤ 59.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate with MolForge

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Related Compounds

tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)
CID 158221092
4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
CID 159742361
tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10107410
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 45378541
tert-butyl 2-(5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162524295
tert-butyl 2-methyl-3-triethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123641331
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate?
The IUPAC name of tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate (CID 158919693) is tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate.
What is the SMILES notation for tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate?
The canonical SMILES for tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate is CC#CC.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.CCC.CCO.O.O.O.O.OB(O)c1cncnc1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1.
What is the InChIKey of tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate?
The InChIKey is KWGXUKBUHIEUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C16H21BrN2O2.2C15H16N4.C4H5BN2O2.C4H6.C3H8.C2H6O.4H2O/c1-20(2,3)26-19(25)24-16-4-5-18(24)17(7-16)14-6-13(8-21-9-14)15-10-22-12-23-11-15;1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;2*1-2-15-14(4-13(1)19-15)11-3-10(5-16-6-11)12-7-17-9-18-8-12;8-5(9)4-1-6-3-7-2-4;1-3-4-2;1-3-2;1-2-3;;;;/h6,8-12,16-18H,4-5,7H2,1-3H3;6,8-9,12-14H,4-5,7H2,1-3H3;2*3,5-9,13-15,19H,1-2,4H2;1-3,8-9H;1-2H3;3H2,1-2H3;3H,2H2,1H3;4*1H2.
What are the key properties of tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate?
tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate has a molecular weight of 1550.57 g/mol, XLogP of 9.49, 8 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;ethanol;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);tetrahydrate is sourced from PubChem (CID 158919693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).