5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C27H35Cl2N3O4 — CID 67455251

IUPAC5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c(C(O)CNCCCCCCOCCNCCc3c(Cl)cccc3Cl)ccc(O)c2[nH]1
InChIInChI=1S/C27H35Cl2N3O4/c28-22-6-5-7-23(29)21(22)12-14-30-15-17-36-16-4-2-1-3-13-31-18-25(34)19-8-10-24(33)27-20(19)9-11-26(35)32-27/h5-11,25,30-31,33-34H,1-4,12-18H2,(H,32,35)
InChIKeyGSIJBNOVJXZYRD-UHFFFAOYSA-N
MW536.50 g/mol
LogP4.57
Rot. Bonds16

About 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 67455251) has the molecular formula C27H35Cl2N3O4 and a molecular weight of 536.50 g/mol. Its IUPAC name is 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID67455251
Molecular FormulaC27H35Cl2N3O4
Molecular Weight536.50 g/mol
Exact Mass535.20
IUPAC Name5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c(C(O)CNCCCCCCOCCNCCc3c(Cl)cccc3Cl)ccc(O)c2[nH]1
InChIInChI=1S/C27H35Cl2N3O4/c28-22-6-5-7-23(29)21(22)12-14-30-15-17-36-16-4-2-1-3-13-31-18-25(34)19-8-10-24(33)27-20(19)9-11-26(35)32-27/h5-11,25,30-31,33-34H,1-4,12-18H2,(H,32,35)
InChIKeyGSIJBNOVJXZYRD-UHFFFAOYSA-N
XLogP4.57
TPSA106.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 10075724
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 154386943
1-[3-[[2-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]ethyl-methylamino]methyl]phenyl]pyrimidine-2,4-dione
CID 24764742
bis(5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one);naphthalene-1,5-disulfinate
CID 25065408
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
5-[(1R)-2-[6-[2-[cyclohex-3-yn-1-yl(methyl)amino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 122698474
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
[[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71093152
(3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid
CID 118364082

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 67455251) is 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c(C(O)CNCCCCCCOCCNCCc3c(Cl)cccc3Cl)ccc(O)c2[nH]1.
What is the InChIKey of 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is GSIJBNOVJXZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4/c28-22-6-5-7-23(29)21(22)12-14-30-15-17-36-16-4-2-1-3-13-31-18-25(34)19-8-10-24(33)27-20(19)9-11-26(35)32-27/h5-11,25,30-31,33-34H,1-4,12-18H2,(H,32,35).
What are the key properties of 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 536.50 g/mol, XLogP of 4.57, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[2-[2-(2,6-dichlorophenyl)ethylamino]ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 67455251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).