5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride

C65H80Cl2F4N4O10Pd — CID 161421351

IUPAC5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride
SMILESC.Cl.Cl.O.O.O=C(CN(CCCCCCOCC(F)(F)c1ccccc1)Cc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.O=C(CNCCCCCCOCC(F)(F)c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12.[H][H].[Pd]
InChIInChI=1S/C39H40F2N2O4.C25H28F2N2O4.CH4.2ClH.2H2O.Pd.H2/c40-39(41,32-18-10-5-11-19-32)29-46-25-13-2-1-12-24-43(26-30-14-6-3-7-15-30)27-35(44)33-20-22-36(38-34(33)21-23-37(45)42-38)47-28-31-16-8-4-9-17-31;26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24;;;;;;;/h3-11,14-23H,1-2,12-13,24-29H2,(H,42,45);3-5,8-13,28,30H,1-2,6-7,14-17H2,(H,29,32);1H4;2*1H;2*1H2;;1H
InChIKeyZEOFBNOXKTXOPX-UHFFFAOYSA-N
MW1330.69 g/mol
LogP12.61
Rot. Bonds31

About 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride

5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride (PubChem CID 161421351) has the molecular formula C65H80Cl2F4N4O10Pd and a molecular weight of 1330.69 g/mol. Its IUPAC name is 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride.

Molecular Properties

Compound Name5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride
PubChem CID161421351
Molecular FormulaC65H80Cl2F4N4O10Pd
Molecular Weight1330.69 g/mol
Exact Mass1328.42
IUPAC Name5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride
SMILESC.Cl.Cl.O.O.O=C(CN(CCCCCCOCC(F)(F)c1ccccc1)Cc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.O=C(CNCCCCCCOCC(F)(F)c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12.[H][H].[Pd]
InChIInChI=1S/C39H40F2N2O4.C25H28F2N2O4.CH4.2ClH.2H2O.Pd.H2/c40-39(41,32-18-10-5-11-19-32)29-46-25-13-2-1-12-24-43(26-30-14-6-3-7-15-30)27-35(44)33-20-22-36(38-34(33)21-23-37(45)42-38)47-28-31-16-8-4-9-17-31;26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24;;;;;;;/h3-11,14-23H,1-2,12-13,24-29H2,(H,42,45);3-5,8-13,28,30H,1-2,6-7,14-17H2,(H,29,32);1H4;2*1H;2*1H2;;1H
InChIKeyZEOFBNOXKTXOPX-UHFFFAOYSA-N
XLogP12.61
TPSA226.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.69
LogP ≤ 512.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride with MolForge

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Related Compounds

5-[(1R)-2-[[tert-butyl(dimethyl)silyl]-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 89482842
5-hydroxy-8-phenylmethoxy-1H-quinolin-2-one
CID 10400769
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-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 69317538
2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858084
5-(2-bromoethenyl)-8-phenylmethoxy-1H-quinolin-2-one
CID 150761308
[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid
CID 118364097
benzyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-N-[6-(2-phenylethylamino)hexyl]carbamate
CID 69233936
5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
CID 100995988
5-acetyl-8-[(4-fluorophenyl)methoxy]-1H-quinolin-2-one
CID 66545165
methyl 2-[[4-[2-[benzyl(tert-butyl)amino]acetyl]-3-[2-(butylamino)acetyl]-7-phenylmethoxy-1H-indole-2-carbonyl]amino]acetate
CID 70381841
(2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 175043858

Frequently Asked Questions

What is the IUPAC name of 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride?
The IUPAC name of 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride (CID 161421351) is 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride.
What is the SMILES notation for 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride?
The canonical SMILES for 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride is C.Cl.Cl.O.O.O=C(CN(CCCCCCOCC(F)(F)c1ccccc1)Cc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.O=C(CNCCCCCCOCC(F)(F)c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12.[H][H].[Pd].
What is the InChIKey of 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride?
The InChIKey is ZEOFBNOXKTXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N2O4.C25H28F2N2O4.CH4.2ClH.2H2O.Pd.H2/c40-39(41,32-18-10-5-11-19-32)29-46-25-13-2-1-12-24-43(26-30-14-6-3-7-15-30)27-35(44)33-20-22-36(38-34(33)21-23-37(45)42-38)47-28-31-16-8-4-9-17-31;26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24;;;;;;;/h3-11,14-23H,1-2,12-13,24-29H2,(H,42,45);3-5,8-13,28,30H,1-2,6-7,14-17H2,(H,29,32);1H4;2*1H;2*1H2;;1H.
What are the key properties of 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride?
5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride has a molecular weight of 1330.69 g/mol, XLogP of 12.61, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[benzyl-[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]acetyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]acetyl]-8-hydroxy-1H-quinolin-2-one;methane;molecular hydrogen;palladium;dihydrate;dihydrochloride is sourced from PubChem (CID 161421351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).