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

C44H66N4O5Si — CID 66908747

IUPAC5-[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
SMILESCN(CCCCCCCCCNCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C44H66N4O5Si/c1-43(2,3)54(5,6)53-39(36-24-26-38(49)41-37(36)25-27-40(50)47-41)31-45-28-18-10-8-7-9-11-19-29-48(4)32-35-30-46-42(52-35)44(51,33-20-14-12-15-21-33)34-22-16-13-17-23-34/h12,14-15,20-21,24-27,30,34,39,45,49,51H,7-11,13,16-19,22-23,28-29,31-32H2,1-6H3,(H,47,50)/t39?,44-/m0/s1
InChIKeyMAGIBAKXYZHTHX-HEIUFQQASA-N
MW759.12 g/mol
LogP9.55
Rot. Bonds20

About 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

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 (PubChem CID 66908747) has the molecular formula C44H66N4O5Si and a molecular weight of 759.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID66908747
Molecular FormulaC44H66N4O5Si
Molecular Weight759.12 g/mol
Exact Mass758.48
IUPAC Name5-[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
SMILESCN(CCCCCCCCCNCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C44H66N4O5Si/c1-43(2,3)54(5,6)53-39(36-24-26-38(49)41-37(36)25-27-40(50)47-41)31-45-28-18-10-8-7-9-11-19-29-48(4)32-35-30-46-42(52-35)44(51,33-20-14-12-15-21-33)34-22-16-13-17-23-34/h12,14-15,20-21,24-27,30,34,39,45,49,51H,7-11,13,16-19,22-23,28-29,31-32H2,1-6H3,(H,47,50)/t39?,44-/m0/s1
InChIKeyMAGIBAKXYZHTHX-HEIUFQQASA-N
XLogP9.55
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 59.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[9-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Related Compounds

5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 24811776
8-hydroxy-5-[1-hydroxy-2-[8-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]ethyl]-1H-quinolin-2-one
CID 143623962
5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 44815228
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
5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid
CID 68558096
(R)-cyclohexyl-[5-[[8-methoxyoctyl(methyl)amino]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 70790454
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(piperidin-4-ylmethylamino)ethyl]-8-hydroxy-1H-quinolin-2-one
CID 145136094
7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
CID 87728117
[7-[9-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl-methylamino]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 91263826
7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 25016788
[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium
CID 24811779
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate
CID 143623970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCCCCCCCCNCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of 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?
The InChIKey is MAGIBAKXYZHTHX-HEIUFQQASA-N. The full InChI is InChI=1S/C44H66N4O5Si/c1-43(2,3)54(5,6)53-39(36-24-26-38(49)41-37(36)25-27-40(50)47-41)31-45-28-18-10-8-7-9-11-19-29-48(4)32-35-30-46-42(52-35)44(51,33-20-14-12-15-21-33)34-22-16-13-17-23-34/h12,14-15,20-21,24-27,30,34,39,45,49,51H,7-11,13,16-19,22-23,28-29,31-32H2,1-6H3,(H,47,50)/t39?,44-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 759.12 g/mol, XLogP of 9.55, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66908747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).