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

C45H57N3O5Si — CID 123273634

IUPAC5-[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
SMILESCN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CNCC(O[Si](C)(C)C(C)(C)C)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1
InChIInChI=1S/C45H57N3O5Si/c1-44(2,3)54(5,6)53-41(36-19-22-40(50)43-37(36)20-23-42(51)47-43)31-46-30-33-14-17-35(18-15-33)52-28-10-11-32-16-21-39(49)38(29-32)45(24-26-48(4)27-25-45)34-12-8-7-9-13-34/h7-9,12-23,29,41,46,49-50H,10-11,24-28,30-31H2,1-6H3,(H,47,51)
InChIKeyNJDTVNGNJTYVCY-UHFFFAOYSA-N
MW748.05 g/mol
LogP8.82
Rot. Bonds14

About 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

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 (PubChem CID 123273634) has the molecular formula C45H57N3O5Si and a molecular weight of 748.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID123273634
Molecular FormulaC45H57N3O5Si
Molecular Weight748.05 g/mol
Exact Mass747.41
IUPAC Name5-[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
SMILESCN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CNCC(O[Si](C)(C)C(C)(C)C)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1
InChIInChI=1S/C45H57N3O5Si/c1-44(2,3)54(5,6)53-41(36-19-22-40(50)43-37(36)20-23-42(51)47-43)31-46-30-33-14-17-35(18-15-33)52-28-10-11-32-16-21-39(49)38(29-32)45(24-26-48(4)27-25-45)34-12-8-7-9-13-34/h7-9,12-23,29,41,46,49-50H,10-11,24-28,30-31H2,1-6H3,(H,47,51)
InChIKeyNJDTVNGNJTYVCY-UHFFFAOYSA-N
XLogP8.82
TPSA107.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.05
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-5-[1-hydroxy-2-[[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
CID 123913042
8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-[2-[4-hydroxy-3-(3-phenyl-1-propan-2-ylazetidin-3-yl)phenyl]ethoxy]phenyl]methylamino]ethyl]-1H-quinolin-2-one
CID 54771056
8-hydroxy-5-[1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-[1-(2-methoxyethyl)-4-phenylpiperidin-4-yl]phenyl]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 123325890
1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid
CID 160517219
(4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate
CID 90239534
8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 123159230
2-[1-[2-[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858456
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-hydroxy-8-[(1R)-1-hydroxy-2-[2-[4-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propoxy]phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 54772189
(4-aminocyclohexyl) N-[5-[3-[5-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate
CID 90239782
1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 131744548
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(piperidin-4-ylmethylamino)ethyl]-8-hydroxy-1H-quinolin-2-one
CID 145136094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(c2ccccc2)(c2cc(CCCOc3ccc(CNCC(O[Si](C)(C)C(C)(C)C)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2O)CC1.
What is the InChIKey of 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?
The InChIKey is NJDTVNGNJTYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N3O5Si/c1-44(2,3)54(5,6)53-41(36-19-22-40(50)43-37(36)20-23-42(51)47-43)31-46-30-33-14-17-35(18-15-33)52-28-10-11-32-16-21-39(49)38(29-32)45(24-26-48(4)27-25-45)34-12-8-7-9-13-34/h7-9,12-23,29,41,46,49-50H,10-11,24-28,30-31H2,1-6H3,(H,47,51).
What are the key properties of 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?
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 has a molecular weight of 748.05 g/mol, XLogP of 8.82, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123273634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).