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

C40H50FN5O6 — CID 71256974

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
SMILESO=C(O)N(C(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C40H50FN5O6/c41-30-10-8-9-28(21-30)39(46(40(50)51)34-26-45-18-15-27(34)16-19-45)29-22-31(24-43-23-29)52-20-7-5-3-1-2-4-6-17-42-25-36(48)32-11-13-35(47)38-33(32)12-14-37(49)44-38/h8-14,21-24,27,34,36,39,42,47-48H,1-7,15-20,25-26H2,(H,44,49)(H,50,51)/t34-,36-,39?/m0/s1
InChIKeyBADAAWQSRAZGOH-HZCYSHFUSA-N
MW715.87 g/mol
LogP6.36
Rot. Bonds18

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid (PubChem CID 71256974) has the molecular formula C40H50FN5O6 and a molecular weight of 715.87 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
PubChem CID71256974
Molecular FormulaC40H50FN5O6
Molecular Weight715.87 g/mol
Exact Mass715.37
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
SMILESO=C(O)N(C(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C40H50FN5O6/c41-30-10-8-9-28(21-30)39(46(40(50)51)34-26-45-18-15-27(34)16-19-45)29-22-31(24-43-23-29)52-20-7-5-3-1-2-4-6-17-42-25-36(48)32-11-13-35(47)38-33(32)12-14-37(49)44-38/h8-14,21-24,27,34,36,39,42,47-48H,1-7,15-20,25-26H2,(H,44,49)(H,50,51)/t34-,36-,39?/m0/s1
InChIKeyBADAAWQSRAZGOH-HZCYSHFUSA-N
XLogP6.36
TPSA151.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.87
LogP ≤ 56.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]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]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid (CID 71256974) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid is O=C(O)N(C(c1cccc(F)c1)c1cncc(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-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
The InChIKey is BADAAWQSRAZGOH-HZCYSHFUSA-N. The full InChI is InChI=1S/C40H50FN5O6/c41-30-10-8-9-28(21-30)39(46(40(50)51)34-26-45-18-15-27(34)16-19-45)29-22-31(24-43-23-29)52-20-7-5-3-1-2-4-6-17-42-25-36(48)32-11-13-35(47)38-33(32)12-14-37(49)44-38/h8-14,21-24,27,34,36,39,42,47-48H,1-7,15-20,25-26H2,(H,44,49)(H,50,51)/t34-,36-,39?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid has a molecular weight of 715.87 g/mol, XLogP of 6.36, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 71256974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).