(3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol

C73H84I4N10O4 — CID 159636731

About (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol

(3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol (PubChem CID 159636731) has the molecular formula C73H84I4N10O4 and a molecular weight of 1673.16 g/mol. Its IUPAC name is (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol.

Molecular Properties

• Compound Name: (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol
• PubChem CID: 159636731
• Molecular Formula: C73H84I4N10O4
• Molecular Weight: 1673.16 g/mol
• Exact Mass: 1672.29
• IUPAC Name: (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol
• SMILES: CO.Ic1ccc2c(c1)CN1CN2Cc2cc(I)ccc21.Ic1ccc2c(c1)CN1CN2Cc2cc(OC3CN4CCC3CC4)ccc21.Nc1ccc(I)cc1.O[C@H]1CN2CCC1CC2.c1ccc2c(c1)CN1CN2Cc2cc(OC3CN4CCC3CC4)ccc21
• InChI: InChI=1S/C22H24IN3O.C22H25N3O.C15H12I2N2.C7H13NO.C6H6IN.CH4O/c23-18-1-3-20-16(9-18)11-25-14-26(20)12-17-10-19(2-4-21(17)25)27-22-13-24-7-5-15(22)6-8-24;1-2-4-20-17(3-1)12-24-15-25(20)13-18-11-19(5-6-21(18)24)26-22-14-23-9-7-16(22)8-10-23;16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19;9-7-5-8-3-1-6(7)2-4-8;7-5-1-3-6(8)4-2-5;1-2/h1-4,9-10,15,22H,5-8,11-14H2;1-6,11,16,22H,7-10,12-15H2;1-6H,7-9H2;6-7,9H,1-5H2;1-4H,8H2;2H,1H3/t;;;7-;;/m...0../s1
• InChIKey: MPVMQWMICNFZCY-PBKMTSKNSA-N
• XLogP: 13.27
• TPSA: 114.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.16
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol?

The IUPAC name of (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol (CID 159636731) is (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol.

What is the SMILES notation for (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol?

The canonical SMILES for (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol is CO.Ic1ccc2c(c1)CN1CN2Cc2cc(I)ccc21.Ic1ccc2c(c1)CN1CN2Cc2cc(OC3CN4CCC3CC4)ccc21.Nc1ccc(I)cc1.O[C@H]1CN2CCC1CC2.c1ccc2c(c1)CN1CN2Cc2cc(OC3CN4CCC3CC4)ccc21.

What is the InChIKey of (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol?

The InChIKey is MPVMQWMICNFZCY-PBKMTSKNSA-N. The full InChI is InChI=1S/C22H24IN3O.C22H25N3O.C15H12I2N2.C7H13NO.C6H6IN.CH4O/c23-18-1-3-20-16(9-18)11-25-14-26(20)12-17-10-19(2-4-21(17)25)27-22-13-24-7-5-15(22)6-8-24;1-2-4-20-17(3-1)12-24-15-25(20)13-18-11-19(5-6-21(18)24)26-22-14-23-9-7-16(22)8-10-23;16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19;9-7-5-8-3-1-6(7)2-4-8;7-5-1-3-6(8)4-2-5;1-2/h1-4,9-10,15,22H,5-8,11-14H2;1-6,11,16,22H,7-10,12-15H2;1-6H,7-9H2;6-7,9H,1-5H2;1-4H,8H2;2H,1H3/t;;;7-;;/m...0../s1.

What are the key properties of (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol?

(3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol has a molecular weight of 1673.16 g/mol, XLogP of 13.27, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-azabicyclo[2.2.2]octan-3-ol;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene;5-(1-azabicyclo[2.2.2]octan-3-yloxy)-13-iodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-diiodo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;4-iodoaniline;methanol is sourced from PubChem (CID 159636731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).