[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid

C39H50N4O5S — CID 71256697

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71256697) has the molecular formula C39H50N4O5S and a molecular weight of 686.92 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71256697
• Molecular Formula: C39H50N4O5S
• Molecular Weight: 686.92 g/mol
• Exact Mass: 686.35
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(O)N(C(c1ccccc1)c1cccc(OCCCCCCCCCNCCc2ccc(O)c3[nH]c(=O)sc23)c1)[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C39H50N4O5S/c44-34-17-16-30(37-35(34)41-38(45)49-37)18-22-40-21-9-4-2-1-3-5-10-25-48-32-15-11-14-31(26-32)36(29-12-7-6-8-13-29)43(39(46)47)33-27-42-23-19-28(33)20-24-42/h6-8,11-17,26,28,33,36,40,44H,1-5,9-10,18-25,27H2,(H,41,45)(H,46,47)/t33-,36?/m0/s1
• InChIKey: OIQSLNVZTAKCFL-LUEXLKCISA-N
• XLogP: 7.40
• TPSA: 118.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid (CID 71256697) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N(C(c1ccccc1)c1cccc(OCCCCCCCCCNCCc2ccc(O)c3[nH]c(=O)sc23)c1)[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is OIQSLNVZTAKCFL-LUEXLKCISA-N. The full InChI is InChI=1S/C39H50N4O5S/c44-34-17-16-30(37-35(34)41-38(45)49-37)18-22-40-21-9-4-2-1-3-5-10-25-48-32-15-11-14-31(26-32)36(29-12-7-6-8-13-29)43(39(46)47)33-27-42-23-19-28(33)20-24-42/h6-8,11-17,26,28,33,36,40,44H,1-5,9-10,18-25,27H2,(H,41,45)(H,46,47)/t33-,36?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 686.92 g/mol, XLogP of 7.40, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).