(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C214H251I2N19O18 — CID 158427864

About (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 158427864) has the molecular formula C214H251I2N19O18 and a molecular weight of 3631.28 g/mol. Its IUPAC name is (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 158427864
• Molecular Formula: C214H251I2N19O18
• Molecular Weight: 3631.28 g/mol
• Exact Mass: 3628.74
• IUPAC Name: (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1.C[C@H]1CN2CCC1CC2.II.O=C(NC(c1ccccc1)c1ccccc1)O[C@H]1CN2CCC1CC2.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/7C23H26N2O2.C21H24N2O2.C17H17NO.C8H15N.C7H13NO.I2/c7*26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;24-21(25-19-15-23-13-11-16(19)12-14-23)22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-13(19)18-12-11-14-7-5-6-10-16(14)17(18)15-8-3-2-4-9-15;1-7-6-9-4-2-8(7)3-5-9;9-7-5-8-3-1-6(7)2-4-8;1-2/h7*1-9,18,21-22H,10-16H2;1-10,16,19-20H,11-15H2,(H,22,24);2-10,17H,11-12H2,1H3;7-8H,2-6H2,1H3;6-7,9H,1-5H2;/t7*21-,22-;19-;17-;2*7-;/m00000000000./s1
• InChIKey: HBGXLPSTCIXLMW-VWGPKPAPSA-N
• XLogP: 37.02
• TPSA: 318.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3631.28
LogP ≤ 5	37.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 158427864) is (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1.C[C@H]1CN2CCC1CC2.II.O=C(NC(c1ccccc1)c1ccccc1)O[C@H]1CN2CCC1CC2.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1.O[C@H]1CN2CCC1CC2.

What is the InChIKey of (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is HBGXLPSTCIXLMW-VWGPKPAPSA-N. The full InChI is InChI=1S/7C23H26N2O2.C21H24N2O2.C17H17NO.C8H15N.C7H13NO.I2/c7*26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;24-21(25-19-15-23-13-11-16(19)12-14-23)22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-13(19)18-12-11-14-7-5-6-10-16(14)17(18)15-8-3-2-4-9-15;1-7-6-9-4-2-8(7)3-5-9;9-7-5-8-3-1-6(7)2-4-8;1-2/h7*1-9,18,21-22H,10-16H2;1-10,16,19-20H,11-15H2,(H,22,24);2-10,17H,11-12H2,1H3;7-8H,2-6H2,1H3;6-7,9H,1-5H2;/t7*21-,22-;19-;17-;2*7-;/m00000000000./s1.

What are the key properties of (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 3631.28 g/mol, XLogP of 37.02, 19 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzhydrylcarbamate;heptakis([(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate);(3R)-3-methyl-1-azabicyclo[2.2.2]octane;molecular iodine;1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 158427864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).