(3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne

C102H86BrI34N5O14 — CID 157352920

About (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne

(3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne (PubChem CID 157352920) has the molecular formula C102H86BrI34N5O14 and a molecular weight of 6000.47 g/mol. Its IUPAC name is (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne.

Molecular Properties

• Compound Name: (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne
• PubChem CID: 157352920
• Molecular Formula: C102H86BrI34N5O14
• Molecular Weight: 6000.47 g/mol
• Exact Mass: 5998.29
• IUPAC Name: (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOC1.COC(=O)c1ccccc1N.COC(=O)c1ccccc1NC(C(=O)O)c1ccccc1.COC(=O)c1ccccc1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)C(Br)c1ccccc1.O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C35H4.C23H26N2O4.C16H15NO4.C8H7BrO2.C8H9NO2.C7H13NO.C4H8O.CH4.I34/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-28-22(26)18-9-5-6-10-19(18)24-21(17-7-3-2-4-8-17)23(27)29-20-15-25-13-11-16(20)12-14-25;1-21-16(20)12-9-5-6-10-13(12)17-14(15(18)19)11-7-3-2-4-8-11;9-7(8(10)11)6-4-2-1-3-5-6;1-11-8(10)6-4-2-3-5-7(6)9;9-7-5-8-3-1-6(7)2-4-8;1-2-4-5-3-1;;1-19(2)21(5)23(7)25(9)27(11)29(13)31(15)33(17)34(18)32(16)30(14)28(12)26(10)24(8)22(6)20(3)4/h1H,2H3;2-10,16,20-21,24H,11-15H2,1H3;2-10,14,17H,1H3,(H,18,19);1-5,7H,(H,10,11);2-5H,9H2,1H3;6-7,9H,1-5H2;1-4H2;1H4;/t;20-,21?;;;;7-;;;/m.0...0.../s1
• InChIKey: BHSZLKZAOKHNFI-OYYZZCKLSA-N
• XLogP: 41.55
• TPSA: 265.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6000.47
LogP ≤ 5	41.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

The IUPAC name of (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne (CID 157352920) is (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne.

What is the SMILES notation for (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

The canonical SMILES for (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOC1.COC(=O)c1ccccc1N.COC(=O)c1ccccc1NC(C(=O)O)c1ccccc1.COC(=O)c1ccccc1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)C(Br)c1ccccc1.O[C@H]1CN2CCC1CC2.

What is the InChIKey of (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

The InChIKey is BHSZLKZAOKHNFI-OYYZZCKLSA-N. The full InChI is InChI=1S/C35H4.C23H26N2O4.C16H15NO4.C8H7BrO2.C8H9NO2.C7H13NO.C4H8O.CH4.I34/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-28-22(26)18-9-5-6-10-19(18)24-21(17-7-3-2-4-8-17)23(27)29-20-15-25-13-11-16(20)12-14-25;1-21-16(20)12-9-5-6-10-13(12)17-14(15(18)19)11-7-3-2-4-8-11;9-7(8(10)11)6-4-2-1-3-5-6;1-11-8(10)6-4-2-3-5-7(6)9;9-7-5-8-3-1-6(7)2-4-8;1-2-4-5-3-1;;1-19(2)21(5)23(7)25(9)27(11)29(13)31(15)33(17)34(18)32(16)30(14)28(12)26(10)24(8)22(6)20(3)4/h1H,2H3;2-10,16,20-21,24H,11-15H2,1H3;2-10,14,17H,1H3,(H,18,19);1-5,7H,(H,10,11);2-5H,9H2,1H3;6-7,9H,1-5H2;1-4H2;1H4;/t;20-,21?;;;;7-;;;/m.0...0.../s1.

What are the key properties of (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne?

(3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne has a molecular weight of 6000.47 g/mol, XLogP of 41.55, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne is sourced from PubChem (CID 157352920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).