5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one

C28H36N3O4+ — CID 135139061

IUPAC5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c(CCNCCOc3ccc(OCC[N+]45CCC(CC4)CC5)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C28H35N3O4/c32-26-7-1-22(25-6-8-27(33)30-28(25)26)9-13-29-14-19-34-23-2-4-24(5-3-23)35-20-18-31-15-10-21(11-16-31)12-17-31/h1-8,21,29H,9-20H2,(H-,30,32,33)/p+1
InChIKeyOMTSDQATRYSXND-UHFFFAOYSA-O
MW478.61 g/mol
LogP3.45
Rot. Bonds11

About 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 135139061) has the molecular formula C28H36N3O4+ and a molecular weight of 478.61 g/mol. Its IUPAC name is 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID135139061
Molecular FormulaC28H36N3O4+
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Name5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c(CCNCCOc3ccc(OCC[N+]45CCC(CC4)CC5)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C28H35N3O4/c32-26-7-1-22(25-6-8-27(33)30-28(25)26)9-13-29-14-19-34-23-2-4-24(5-3-23)35-20-18-31-15-10-21(11-16-31)12-17-31/h1-8,21,29H,9-20H2,(H-,30,32,33)/p+1
InChIKeyOMTSDQATRYSXND-UHFFFAOYSA-O
XLogP3.45
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 135139059
8-hydroxy-5-[2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 70411248
5-[2-(2,3-dihydro-1H-inden-2-ylamino)ethyl]-8-hydroxy-1H-quinolin-2-one
CID 11695444
5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 153222683
N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87544299
N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157388112
5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
CID 158510651
N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride
CID 68708562
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
CID 71093324
5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]propylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 155249641
5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 67455251
1-[2-[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 146255370

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (CID 135139061) is 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c(CCNCCOc3ccc(OCC[N+]45CCC(CC4)CC5)cc3)ccc(O)c2[nH]1.
What is the InChIKey of 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is OMTSDQATRYSXND-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N3O4/c32-26-7-1-22(25-6-8-27(33)30-28(25)26)9-13-29-14-19-34-23-2-4-24(5-3-23)35-20-18-31-15-10-21(11-16-31)12-17-31/h1-8,21,29H,9-20H2,(H-,30,32,33)/p+1.
What are the key properties of 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 478.61 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]phenoxy]ethylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 135139061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).