benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C41H44N2O6Si — CID 11954746

IUPACbenzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C41H44N2O6Si/c1-5-50(6-2,7-3)49-39(33-25-26-42-35-24-23-32(46-4)27-34(33)35)37-40(44)48-38(31-21-15-10-16-22-31)36(30-19-13-9-14-20-30)43(37)41(45)47-28-29-17-11-8-12-18-29/h8-27,36-39H,5-7,28H2,1-4H3/t36-,37-,38+,39-/m1/s1
InChIKeyFESQLJXZUDOQJS-ZBMOXSJNSA-N
MW688.90 g/mol
LogP9.35
Rot. Bonds12

About benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 11954746) has the molecular formula C41H44N2O6Si and a molecular weight of 688.90 g/mol. Its IUPAC name is benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID11954746
Molecular FormulaC41H44N2O6Si
Molecular Weight688.90 g/mol
Exact Mass688.30
IUPAC Namebenzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C41H44N2O6Si/c1-5-50(6-2,7-3)49-39(33-25-26-42-35-24-23-32(46-4)27-34(33)35)37-40(44)48-38(31-21-15-10-16-22-31)36(30-19-13-9-14-20-30)43(37)41(45)47-28-29-17-11-8-12-18-29/h8-27,36-39H,5-7,28H2,1-4H3/t36-,37-,38+,39-/m1/s1
InChIKeyFESQLJXZUDOQJS-ZBMOXSJNSA-N
XLogP9.35
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 11954746) is benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is CC[Si](CC)(CC)O[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is FESQLJXZUDOQJS-ZBMOXSJNSA-N. The full InChI is InChI=1S/C41H44N2O6Si/c1-5-50(6-2,7-3)49-39(33-25-26-42-35-24-23-32(46-4)27-34(33)35)37-40(44)48-38(31-21-15-10-16-22-31)36(30-19-13-9-14-20-30)43(37)41(45)47-28-29-17-11-8-12-18-29/h8-27,36-39H,5-7,28H2,1-4H3/t36-,37-,38+,39-/m1/s1.
What are the key properties of benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 688.90 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 11954746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).