tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine

C168H207BrF4IN29O18 — CID 159568577

About tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine

tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine (PubChem CID 159568577) has the molecular formula C168H207BrF4IN29O18 and a molecular weight of 3203.49 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine
• PubChem CID: 159568577
• Molecular Formula: C168H207BrF4IN29O18
• Molecular Weight: 3203.49 g/mol
• Exact Mass: 3200.43
• IUPAC Name: tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine
• SMILES: CC#CCOOOO.CC#CCOOOO.CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1ccc(N)nc1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccn1.Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccn1.Cc1cc(-c2cc(C3CC4CCC3N4C(=O)OC(C)(C)C)cnc2N)ccn1.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1.Cc1ccc(-c2cc(C3CC4CCC3N4C(=O)OC(C)(C)C)cnc2N)cn1.Nc1ccc(I)cn1
• InChI: InChI=1S/2C22H28N4O2.4C17H18FN3.C16H22BrN3O2.C16H23N3O2.C11H17NO2.C5H5IN2.2C4H6O4/c1-13-9-14(7-8-24-13)18-10-15(12-25-20(18)23)17-11-16-5-6-19(17)26(16)21(27)28-22(2,3)4;1-13-5-6-14(11-24-13)18-9-15(12-25-20(18)23)17-10-16-7-8-19(17)26(16)21(27)28-22(2,3)4;2*1-10-6-11(4-5-19-10)15-7-12(9-20-17(15)18)14-8-13-2-3-16(14)21-13;2*1-10-2-3-11(8-19-10)15-6-12(9-20-17(15)18)14-7-13-4-5-16(14)21-13;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;6-4-1-2-5(7)8-3-4;2*1-2-3-4-6-8-7-5/h7-10,12,16-17,19H,5-6,11H2,1-4H3,(H2,23,25);5-6,9,11-12,16-17,19H,7-8,10H2,1-4H3,(H2,23,25);2*4-7,9,13-14,16,21H,2-3,8H2,1H3;2*2-3,6,8-9,13-14,16,21H,4-5,7H2,1H3;6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);4,7,9,11-13H,5-6,8H2,1-3H3,(H2,17,18);4-5,8-9H,6-7H2,1-3H3;1-3H,(H2,7,8);2*5H,4H2,1H3
• InChIKey: MHNDMTCMEMPOGL-UHFFFAOYSA-N
• XLogP: 32.29
• TPSA: 615.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 42
• Rotatable Bonds: 20
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3203.49
LogP ≤ 5	32.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine?

The IUPAC name of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine (CID 159568577) is tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine.

What is the SMILES notation for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine?

The canonical SMILES for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine is CC#CCOOOO.CC#CCOOOO.CC(C)(C)OC(=O)N1C2C=CC1CC2.CC(C)(C)OC(=O)N1C2CCC1C(c1ccc(N)nc1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccn1.Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccn1.Cc1cc(-c2cc(C3CC4CCC3N4C(=O)OC(C)(C)C)cnc2N)ccn1.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1.Cc1ccc(-c2cc(C3CC4CCC3N4C(=O)OC(C)(C)C)cnc2N)cn1.Nc1ccc(I)cn1.

What is the InChIKey of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine?

The InChIKey is MHNDMTCMEMPOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28N4O2.4C17H18FN3.C16H22BrN3O2.C16H23N3O2.C11H17NO2.C5H5IN2.2C4H6O4/c1-13-9-14(7-8-24-13)18-10-15(12-25-20(18)23)17-11-16-5-6-19(17)26(16)21(27)28-22(2,3)4;1-13-5-6-14(11-24-13)18-9-15(12-25-20(18)23)17-10-16-7-8-19(17)26(16)21(27)28-22(2,3)4;2*1-10-6-11(4-5-19-10)15-7-12(9-20-17(15)18)14-8-13-2-3-16(14)21-13;2*1-10-2-3-11(8-19-10)15-6-12(9-20-17(15)18)14-7-13-4-5-16(14)21-13;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10;1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8;6-4-1-2-5(7)8-3-4;2*1-2-3-4-6-8-7-5/h7-10,12,16-17,19H,5-6,11H2,1-4H3,(H2,23,25);5-6,9,11-12,16-17,19H,7-8,10H2,1-4H3,(H2,23,25);2*4-7,9,13-14,16,21H,2-3,8H2,1H3;2*2-3,6,8-9,13-14,16,21H,4-5,7H2,1H3;6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);4,7,9,11-13H,5-6,8H2,1-3H3,(H2,17,18);4-5,8-9H,6-7H2,1-3H3;1-3H,(H2,7,8);2*5H,4H2,1H3.

What are the key properties of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine?

tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine has a molecular weight of 3203.49 g/mol, XLogP of 32.29, 20 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-amino-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;bis(2-[6-fluoro-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(2-[6-fluoro-5-(6-methyl-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane);bis(1-hydroperoxyperoxybut-2-yne);5-iodopyridin-2-amine is sourced from PubChem (CID 159568577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).