[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate

C39H48N4O6 — CID 164616287

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccc(OCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C39H48N4O6/c44-33-16-14-31(32-15-17-36(46)41-38(32)33)34(45)25-40-20-7-2-1-3-8-23-48-30-13-9-12-29(24-30)37(28-10-5-4-6-11-28)42-39(47)49-35-26-43-21-18-27(35)19-22-43/h4-6,9-17,24,27,34-35,37,40,44-45H,1-3,7-8,18-23,25-26H2,(H,41,46)(H,42,47)/t34-,35-,37?/m0/s1
InChIKeyCXURQFXHOSDLEY-FWBANIIHSA-N
MW668.84 g/mol
LogP5.80
Rot. Bonds16

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 164616287) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
PubChem CID164616287
Molecular FormulaC39H48N4O6
Molecular Weight668.84 g/mol
Exact Mass668.36
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccc(OCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C39H48N4O6/c44-33-16-14-31(32-15-17-36(46)41-38(32)33)34(45)25-40-20-7-2-1-3-8-23-48-30-13-9-12-29(24-30)37(28-10-5-4-6-11-28)42-39(47)49-35-26-43-21-18-27(35)19-22-43/h4-6,9-17,24,27,34-35,37,40,44-45H,1-3,7-8,18-23,25-26H2,(H,41,46)(H,42,47)/t34-,35-,37?/m0/s1
InChIKeyCXURQFXHOSDLEY-FWBANIIHSA-N
XLogP5.80
TPSA136.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 55.80
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] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate (CID 164616287) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?
The InChIKey is CXURQFXHOSDLEY-FWBANIIHSA-N. The full InChI is InChI=1S/C39H48N4O6/c44-33-16-14-31(32-15-17-36(46)41-38(32)33)34(45)25-40-20-7-2-1-3-8-23-48-30-13-9-12-29(24-30)37(28-10-5-4-6-11-28)42-39(47)49-35-26-43-21-18-27(35)19-22-43/h4-6,9-17,24,27,34-35,37,40,44-45H,1-3,7-8,18-23,25-26H2,(H,41,46)(H,42,47)/t34-,35-,37?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 668.84 g/mol, XLogP of 5.80, 16 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] N-[[3-[7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 164616287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).