tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane)

C97H117BrN14O10 — CID 159007924

About tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane) (PubChem CID 159007924) has the molecular formula C97H117BrN14O10 and a molecular weight of 1718.99 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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane).

Molecular Properties

• Compound Name: tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane)
• PubChem CID: 159007924
• Molecular Formula: C97H117BrN14O10
• Molecular Weight: 1718.99 g/mol
• Exact Mass: 1716.83
• IUPAC Name: tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane)
• SMILES: CC#CCOOOO.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3ccncc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.Cc1cc(-c2cncc(C3CC4CCC3N4)c2)ccn1.Cc1cc(-c2cncc(C3CC4CCC3N4)c2)ccn1.Cc1cc(-c2cncc(C3CC4CCC3N4C(=O)OC(C)(C)C)c2)ccn1
• InChI: InChI=1S/C22H27N3O2.C21H25N3O2.2C17H19N3.C16H21BrN2O2.C4H6O4/c1-14-9-15(7-8-24-14)16-10-17(13-23-12-16)19-11-18-5-6-20(19)25(18)21(26)27-22(2,3)4;1-21(2,3)26-20(25)24-17-4-5-19(24)18(11-17)16-10-15(12-23-13-16)14-6-8-22-9-7-14;2*1-11-6-12(4-5-19-11)13-7-14(10-18-9-13)16-8-15-2-3-17(16)20-15;1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;1-2-3-4-6-8-7-5/h7-10,12-13,18-20H,5-6,11H2,1-4H3;6-10,12-13,17-19H,4-5,11H2,1-3H3;2*4-7,9-10,15-17,20H,2-3,8H2,1H3;6,8-9,12-14H,4-5,7H2,1-3H3;5H,4H2,1H3
• InChIKey: JSDNQVJQIDRLQK-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 276.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.99
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane) (CID 159007924) is tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane) is CC#CCOOOO.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3ccncc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(Br)c1)C2.Cc1cc(-c2cncc(C3CC4CCC3N4)c2)ccn1.Cc1cc(-c2cncc(C3CC4CCC3N4)c2)ccn1.Cc1cc(-c2cncc(C3CC4CCC3N4C(=O)OC(C)(C)C)c2)ccn1.

What is the InChIKey of tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane)?

The InChIKey is JSDNQVJQIDRLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C21H25N3O2.2C17H19N3.C16H21BrN2O2.C4H6O4/c1-14-9-15(7-8-24-14)16-10-17(13-23-12-16)19-11-18-5-6-20(19)25(18)21(26)27-22(2,3)4;1-21(2,3)26-20(25)24-17-4-5-19(24)18(11-17)16-10-15(12-23-13-16)14-6-8-22-9-7-14;2*1-11-6-12(4-5-19-11)13-7-14(10-18-9-13)16-8-15-2-3-17(16)20-15;1-16(2,3)21-15(20)19-12-4-5-14(19)13(7-12)10-6-11(17)9-18-8-10;1-2-3-4-6-8-7-5/h7-10,12-13,18-20H,5-6,11H2,1-4H3;6-10,12-13,17-19H,4-5,11H2,1-3H3;2*4-7,9-10,15-17,20H,2-3,8H2,1H3;6,8-9,12-14H,4-5,7H2,1-3H3;5H,4H2,1H3.

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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane) has a molecular weight of 1718.99 g/mol, XLogP of 19.69, 12 rotatable bonds, 3 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-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane) is sourced from PubChem (CID 159007924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).