(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one

C32H33NO3Si — CID 10696962

IUPAC(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](c1ccccc1)NC2=O
InChIInChI=1S/C32H33NO3Si/c1-32(2,3)37(25-16-10-6-11-17-25,26-18-12-7-13-19-26)36-30-28-22-24(35-4)20-21-27(28)31(34)33-29(30)23-14-8-5-9-15-23/h5-22,29-30H,1-4H3,(H,33,34)/t29-,30+/m0/s1
InChIKeyXPHOVFTYDKNWOH-XZWHSSHBSA-N
MW507.71 g/mol
LogP5.80
Rot. Bonds6

About (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one

(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 10696962) has the molecular formula C32H33NO3Si and a molecular weight of 507.71 g/mol. Its IUPAC name is (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID10696962
Molecular FormulaC32H33NO3Si
Molecular Weight507.71 g/mol
Exact Mass507.22
IUPAC Name(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](c1ccccc1)NC2=O
InChIInChI=1S/C32H33NO3Si/c1-32(2,3)37(25-16-10-6-11-17-25,26-18-12-7-13-19-26)36-30-28-22-24(35-4)20-21-27(28)31(34)33-29(30)23-14-8-5-9-15-23/h5-22,29-30H,1-4H3,(H,33,34)/t29-,30+/m0/s1
InChIKeyXPHOVFTYDKNWOH-XZWHSSHBSA-N
XLogP5.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 15262819
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylazetidin-2-one
CID 101383304
(3aS,4S,9bR)-8-methoxy-2-methyl-4-phenyl-3a,4,5,9b-tetrahydrocyclopenta[c]quinolin-3-one
CID 122390233
5-[[2-[tert-butyl(diphenyl)silyl]oxy-5-methoxyphenyl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11283769
tert-butyl-diphenyl-[(3R)-pyrrolidin-3-yl]oxysilane
CID 58393504
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one
CID 134957694
8-methoxy-2-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 10400879
(4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidin-2-one
CID 124674078
8-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218286
tert-butyl-[(6-methoxy-3-methyl-9H-carbazol-2-yl)oxy]-diphenylsilane
CID 44515132
7-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydrochromen-4-one
CID 58438647

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one (CID 10696962) is (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one is COc1ccc2c(c1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](c1ccccc1)NC2=O.
What is the InChIKey of (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is XPHOVFTYDKNWOH-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H33NO3Si/c1-32(2,3)37(25-16-10-6-11-17-25,26-18-12-7-13-19-26)36-30-28-22-24(35-4)20-21-27(28)31(34)33-29(30)23-14-8-5-9-15-23/h5-22,29-30H,1-4H3,(H,33,34)/t29-,30+/m0/s1.
What are the key properties of (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one?
(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 507.71 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 10696962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).