[1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

C41H47N3O8Si — CID 23900342

About [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

[1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23900342) has the molecular formula C41H47N3O8Si and a molecular weight of 737.93 g/mol. Its IUPAC name is [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23900342
• Molecular Formula: C41H47N3O8Si
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.31
• IUPAC Name: [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21
• InChI: InChI=1S/C41H47N3O8Si/c1-7-18-42-34-17-12-29(44-37(48)22-38(44)51-26(3)46)20-33(34)41(40(42)49)25(2)39(53(5,6)32-15-13-31(50-4)14-16-32)35(52-41)21-36(47)43-23-28-11-9-8-10-27(28)19-30(43)24-45/h7-17,20,25,30,35,38-39,45H,1,18-19,21-24H2,2-6H3/t25-,30-,35+,38?,39-,41+/m0/s1
• InChIKey: MQGGMGVANXLGJA-IRBIYQJQSA-N
• XLogP: 4.41
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23900342) is [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21.

What is the InChIKey of [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is MQGGMGVANXLGJA-IRBIYQJQSA-N. The full InChI is InChI=1S/C41H47N3O8Si/c1-7-18-42-34-17-12-29(44-37(48)22-38(44)51-26(3)46)20-33(34)41(40(42)49)25(2)39(53(5,6)32-15-13-31(50-4)14-16-32)35(52-41)21-36(47)43-23-28-11-9-8-10-27(28)19-30(43)24-45/h7-17,20,25,30,35,38-39,45H,1,18-19,21-24H2,2-6H3/t25-,30-,35+,38?,39-,41+/m0/s1.

What are the key properties of [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

[1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 737.93 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23900342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).