[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid

C41H50F2N4O6 — CID 71093515

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N(C(c1ccccc1)c1c(F)ccc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1F)[C@H]1CN2CCC1CC2
InChIInChI=1S/C41H50F2N4O6/c42-31-15-17-35(38(43)37(31)40(28-11-7-6-8-12-28)47(41(51)52)32-26-46-22-19-27(32)20-23-46)53-24-10-5-3-1-2-4-9-21-44-25-34(49)29-13-16-33(48)39-30(29)14-18-36(50)45-39/h6-8,11-18,27,32,34,40,44,48-49H,1-5,9-10,19-26H2,(H,45,50)(H,51,52)/t32-,34+,40?/m0/s1
InChIKeyMOVWAOZPBLGVPU-BXRLYGACSA-N
MW732.87 g/mol
LogP7.11
Rot. Bonds18

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71093515) has the molecular formula C41H50F2N4O6 and a molecular weight of 732.87 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid
PubChem CID71093515
Molecular FormulaC41H50F2N4O6
Molecular Weight732.87 g/mol
Exact Mass732.37
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=C(O)N(C(c1ccccc1)c1c(F)ccc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1F)[C@H]1CN2CCC1CC2
InChIInChI=1S/C41H50F2N4O6/c42-31-15-17-35(38(43)37(31)40(28-11-7-6-8-12-28)47(41(51)52)32-26-46-22-19-27(32)20-23-46)53-24-10-5-3-1-2-4-9-21-44-25-34(49)29-13-16-33(48)39-30(29)14-18-36(50)45-39/h6-8,11-18,27,32,34,40,44,48-49H,1-5,9-10,19-26H2,(H,45,50)(H,51,52)/t32-,34+,40?/m0/s1
InChIKeyMOVWAOZPBLGVPU-BXRLYGACSA-N
XLogP7.11
TPSA138.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid (CID 71093515) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N(C(c1ccccc1)c1c(F)ccc(OCCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1F)[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?
The InChIKey is MOVWAOZPBLGVPU-BXRLYGACSA-N. The full InChI is InChI=1S/C41H50F2N4O6/c42-31-15-17-35(38(43)37(31)40(28-11-7-6-8-12-28)47(41(51)52)32-26-46-22-19-27(32)20-23-46)53-24-10-5-3-1-2-4-9-21-44-25-34(49)29-13-16-33(48)39-30(29)14-18-36(50)45-39/h6-8,11-18,27,32,34,40,44,48-49H,1-5,9-10,19-26H2,(H,45,50)(H,51,52)/t32-,34+,40?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 732.87 g/mol, XLogP of 7.11, 18 rotatable bonds, 5 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]-[[2,6-difluoro-3-[9-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71093515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).