5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one

C53H62AsN3O7Si — CID 87746875

IUPAC5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one
SMILESCOc1ccc(COc2ccc(C(CNCc3ccc(OCCC[As](C)Cc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)cc3)O[Si](C)(C)C(C)(C)C)c3ccc(=O)[nH]c23)cc1
InChIInChI=1S/C53H62AsN3O7Si/c1-52(2,3)65(6,7)64-48(45-27-29-47(50-46(45)28-30-49(58)57-50)62-37-39-21-23-42(60-5)24-22-39)36-55-34-38-19-25-43(26-20-38)61-32-14-31-54(4)33-44-35-56-51(63-44)53(59,40-15-10-8-11-16-40)41-17-12-9-13-18-41/h8-13,15-30,35,48,55,59H,14,31-34,36-37H2,1-7H3,(H,57,58)
InChIKeyUWEZOFZXHQAHNG-UHFFFAOYSA-N
MW956.10 g/mol
LogP10.92
Rot. Bonds21

About 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one

5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one (PubChem CID 87746875) has the molecular formula C53H62AsN3O7Si and a molecular weight of 956.10 g/mol. Its IUPAC name is 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one
PubChem CID87746875
Molecular FormulaC53H62AsN3O7Si
Molecular Weight956.10 g/mol
Exact Mass955.36
IUPAC Name5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one
SMILESCOc1ccc(COc2ccc(C(CNCc3ccc(OCCC[As](C)Cc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)cc3)O[Si](C)(C)C(C)(C)C)c3ccc(=O)[nH]c23)cc1
InChIInChI=1S/C53H62AsN3O7Si/c1-52(2,3)65(6,7)64-48(45-27-29-47(50-46(45)28-30-49(58)57-50)62-37-39-21-23-42(60-5)24-22-39)36-55-34-38-19-25-43(26-20-38)61-32-14-31-54(4)33-44-35-56-51(63-44)53(59,40-15-10-8-11-16-40)41-17-12-9-13-18-41/h8-13,15-30,35,48,55,59H,14,31-34,36-37H2,1-7H3,(H,57,58)
InChIKeyUWEZOFZXHQAHNG-UHFFFAOYSA-N
XLogP10.92
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.10
LogP ≤ 510.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one with MolForge

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Related Compounds

4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoic acid
CID 175041664
5-[(1R)-2-[[2-[2-(4-aminophenyl)ethyl]phenyl]methylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 150786194
methyl 2-[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 131749189
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 25016011
4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile
CID 69091787
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 175343725
[1-[2-[[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968023
[4-[2-[[4-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-2-methylbutan-2-yl] N-(2-phenylphenyl)carbamate
CID 69060014
[4-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-2-methylbutan-2-yl] N-(2-phenylphenyl)carbamate
CID 69060011
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 123273634
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 66908747
5-[(1R)-2-[benzyl-[(1S)-1-chloropentyl]amino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68616953

Frequently Asked Questions

What is the IUPAC name of 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?
The IUPAC name of 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one (CID 87746875) is 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one.
What is the SMILES notation for 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?
The canonical SMILES for 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one is COc1ccc(COc2ccc(C(CNCc3ccc(OCCC[As](C)Cc4cnc(C(O)(c5ccccc5)c5ccccc5)o4)cc3)O[Si](C)(C)C(C)(C)C)c3ccc(=O)[nH]c23)cc1.
What is the InChIKey of 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?
The InChIKey is UWEZOFZXHQAHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62AsN3O7Si/c1-52(2,3)65(6,7)64-48(45-27-29-47(50-46(45)28-30-49(58)57-50)62-37-39-21-23-42(60-5)24-22-39)36-55-34-38-19-25-43(26-20-38)61-32-14-31-54(4)33-44-35-56-51(63-44)53(59,40-15-10-8-11-16-40)41-17-12-9-13-18-41/h8-13,15-30,35,48,55,59H,14,31-34,36-37H2,1-7H3,(H,57,58).
What are the key properties of 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one has a molecular weight of 956.10 g/mol, XLogP of 10.92, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylarsanyl]propoxy]phenyl]methylamino]ethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one is sourced from PubChem (CID 87746875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).