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

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

[(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid (PubChem CID 71257112) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is [(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid.

Molecular Properties

Compound Name	[(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid
PubChem CID	71257112
Molecular Formula	C42H54N4O6
Molecular Weight	710.92 g/mol
Exact Mass	710.40
IUPAC Name	[(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid
SMILES	Cc1cccc([C@@H](C2CN3CCC2CC3)N(C(=O)O)c2cccc(OCCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
InChI	InChI=1S/C42H54N4O6/c1-29-11-9-12-31(25-29)41(36-28-45-22-19-30(36)20-23-45)46(42(50)51)32-13-10-14-33(26-32)52-24-8-6-4-2-3-5-7-21-43-27-38(48)34-15-17-37(47)40-35(34)16-18-39(49)44-40/h9-18,25-26,30,36,38,41,43,47-48H,2-8,19-24,27-28H2,1H3,(H,44,49)(H,50,51)/t36?,38-,41-/m0/s1
InChIKey	OVLPVAFBIJXBBU-WFULMWIISA-N
XLogP	7.54
TPSA	138.36 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	18
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid (CID 71257112) is [(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid.

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

The canonical SMILES for [(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid is Cc1cccc([C@@H](C2CN3CCC2CC3)N(C(=O)O)c2cccc(OCCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1.

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

The InChIKey is OVLPVAFBIJXBBU-WFULMWIISA-N. The full InChI is InChI=1S/C42H54N4O6/c1-29-11-9-12-31(25-29)41(36-28-45-22-19-30(36)20-23-45)46(42(50)51)32-13-10-14-33(26-32)52-24-8-6-4-2-3-5-7-21-43-27-38(48)34-15-17-37(47)40-35(34)16-18-39(49)44-40/h9-18,25-26,30,36,38,41,43,47-48H,2-8,19-24,27-28H2,1H3,(H,44,49)(H,50,51)/t36?,38-,41-/m0/s1.

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

[(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid has a molecular weight of 710.92 g/mol, XLogP of 7.54, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-1-azabicyclo[2.2.2]octan-3-yl-(3-methylphenyl)methyl]-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid is sourced from PubChem (CID 71257112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).