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)

C79H102BBrN16O11 — CID 158221092

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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)
SMILESCC#CCOOOO.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.CCC.CCO.OB(O)c1cncnc1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1
InChIInChI=1S/C20H24N4O2.C16H21BrN2O2.2C15H16N4.C4H5BN2O2.C4H6O4.C3H8.C2H6O/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;1-2-3-4-6-8-7-5;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;5H,4H2,1H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyGDGDUTXYONVZMT-UHFFFAOYSA-N
MW1542.50 g/mol
LogP12.12
Rot. Bonds11

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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)

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) (PubChem CID 158221092) has the molecular formula C79H102BBrN16O11 and a molecular weight of 1542.50 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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane).

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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)
PubChem CID158221092
Molecular FormulaC79H102BBrN16O11
Molecular Weight1542.50 g/mol
Exact Mass1540.72
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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)
SMILESCC#CCOOOO.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.CCC.CCO.OB(O)c1cncnc1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1.c1ncc(-c2cncc(C3CC4CCC3N4)c2)cn1
InChIInChI=1S/C20H24N4O2.C16H21BrN2O2.2C15H16N4.C4H5BN2O2.C4H6O4.C3H8.C2H6O/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;1-2-3-4-6-8-7-5;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;5H,4H2,1H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyGDGDUTXYONVZMT-UHFFFAOYSA-N
XLogP12.12
TPSA346.43 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.50
LogP ≤ 512.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane) with MolForge

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Launch Full Analysis

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;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
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
(1R,4R)-2-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 122384669
tert-butyl 3-hex-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938548
CID 157213769
CID 157213769

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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)?
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;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) 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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane).
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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)?
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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane) is CC#CCOOOO.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.CCC.CCO.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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)?
The InChIKey is GDGDUTXYONVZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C16H21BrN2O2.2C15H16N4.C4H5BN2O2.C4H6O4.C3H8.C2H6O/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;1-2-3-4-6-8-7-5;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;5H,4H2,1H3;3H2,1-2H3;3H,2H2,1H3.
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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane)?
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) has a molecular weight of 1542.50 g/mol, XLogP of 12.12, 11 rotatable bonds, 6 hydrogen bond donors, and 25 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;ethanol;1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid;bis(2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane) is sourced from PubChem (CID 158221092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).