[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid

C41H51ClN4O6 — CID 71256975

About [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid

[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid (PubChem CID 71256975) has the molecular formula C41H51ClN4O6 and a molecular weight of 731.33 g/mol. Its IUPAC name is [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid
• PubChem CID: 71256975
• Molecular Formula: C41H51ClN4O6
• Molecular Weight: 731.33 g/mol
• Exact Mass: 730.35
• IUPAC Name: [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid
• SMILES: O=C(O)NC(c1cccc(Cl)c1)(c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C41H51ClN4O6/c42-31-12-8-10-29(24-31)41(45-40(50)51,35-27-46-21-18-28(35)19-22-46)30-11-9-13-32(25-30)52-23-7-5-3-1-2-4-6-20-43-26-37(48)33-14-16-36(47)39-34(33)15-17-38(49)44-39/h8-17,24-25,28,35,37,43,45,47-48H,1-7,18-23,26-27H2,(H,44,49)(H,50,51)/t35-,37-,41?/m0/s1
• InChIKey: JWILCXRHZKZIFQ-YBBWZUSWSA-N
• XLogP: 7.17
• TPSA: 147.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.33
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	6
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-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid?

The IUPAC name of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid (CID 71256975) is [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid.

What is the SMILES notation for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid?

The canonical SMILES for [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid is O=C(O)NC(c1cccc(Cl)c1)(c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@H]1CN2CCC1CC2.

What is the InChIKey of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid?

The InChIKey is JWILCXRHZKZIFQ-YBBWZUSWSA-N. The full InChI is InChI=1S/C41H51ClN4O6/c42-31-12-8-10-29(24-31)41(45-40(50)51,35-27-46-21-18-28(35)19-22-46)30-11-9-13-32(25-30)52-23-7-5-3-1-2-4-6-20-43-26-37(48)33-14-16-36(47)39-34(33)15-17-38(49)44-39/h8-17,24-25,28,35,37,43,45,47-48H,1-7,18-23,26-27H2,(H,44,49)(H,50,51)/t35-,37-,41?/m0/s1.

What are the key properties of [[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid?

[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(3-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid has a molecular weight of 731.33 g/mol, XLogP of 7.17, 18 rotatable bonds, 6 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-chlorophenyl)-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamic acid is sourced from PubChem (CID 71256975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).