3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one

C37H46N2O6Si — CID 23759650

About 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 23759650) has the molecular formula C37H46N2O6Si and a molecular weight of 642.87 g/mol. Its IUPAC name is 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 23759650
• Molecular Formula: C37H46N2O6Si
• Molecular Weight: 642.87 g/mol
• Exact Mass: 642.31
• IUPAC Name: 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3cccc(N4CCOC4=O)c3)O[C@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1
• InChI: InChI=1S/C37H46N2O6Si/c1-25-33(17-12-26-8-7-11-29(20-26)38-18-19-44-37(38)42)45-34(36(25)46(3,4)32-15-13-31(43-2)14-16-32)22-35(41)39-23-28-10-6-5-9-27(28)21-30(39)24-40/h5-11,13-16,20,25,30,33-34,36,40H,12,17-19,21-24H2,1-4H3/t25-,30-,33+,34-,36+/m0/s1
• InChIKey: HRSPEAMAXFVCOJ-RDNNWQCWSA-N
• XLogP: 5.31
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.87
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one (CID 23759650) is 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3cccc(N4CCOC4=O)c3)O[C@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1.

What is the InChIKey of 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is HRSPEAMAXFVCOJ-RDNNWQCWSA-N. The full InChI is InChI=1S/C37H46N2O6Si/c1-25-33(17-12-26-8-7-11-29(20-26)38-18-19-44-37(38)42)45-34(36(25)46(3,4)32-15-13-31(43-2)14-16-32)22-35(41)39-23-28-10-6-5-9-27(28)21-30(39)24-40/h5-11,13-16,20,25,30,33-34,36,40H,12,17-19,21-24H2,1-4H3/t25-,30-,33+,34-,36+/m0/s1.

What are the key properties of 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one?

3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 642.87 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23759650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).