(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C58H58N4O7Si — CID 23956889

About (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956889) has the molecular formula C58H58N4O7Si and a molecular weight of 951.21 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23956889
• Molecular Formula: C58H58N4O7Si
• Molecular Weight: 951.21 g/mol
• Exact Mass: 950.41
• IUPAC Name: (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)CCc6ccccc65)c4)c4ccc(N5C(=O)CCc6ccccc65)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C58H58N4O7Si/c1-37-56(70(3,4)47-25-23-46(68-2)24-26-47)52(33-55(66)59-35-42-16-6-5-15-41(42)31-45(59)36-63)69-58(37)48-32-44(62-50-19-10-8-14-40(50)21-29-54(62)65)22-27-51(48)60(57(58)67)34-38-12-11-17-43(30-38)61-49-18-9-7-13-39(49)20-28-53(61)64/h5-19,22-27,30,32,37,45,52,56,63H,20-21,28-29,31,33-36H2,1-4H3/t37-,45+,52+,56-,58+/m1/s1
• InChIKey: YRLUGIMXNODCLU-ZLZOQBDUSA-N
• XLogP: 9.02
• TPSA: 119.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.21
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23956889) is (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)CCc6ccccc65)c4)c4ccc(N5C(=O)CCc6ccccc65)cc43)[C@@H]2C)cc1.

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

The InChIKey is YRLUGIMXNODCLU-ZLZOQBDUSA-N. The full InChI is InChI=1S/C58H58N4O7Si/c1-37-56(70(3,4)47-25-23-46(68-2)24-26-47)52(33-55(66)59-35-42-16-6-5-15-41(42)31-45(59)36-63)69-58(37)48-32-44(62-50-19-10-8-14-40(50)21-29-54(62)65)22-27-51(48)60(57(58)67)34-38-12-11-17-43(30-38)61-49-18-9-7-13-39(49)20-28-53(61)64/h5-19,22-27,30,32,37,45,52,56,63H,20-21,28-29,31,33-36H2,1-4H3/t37-,45+,52+,56-,58+/m1/s1.

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

(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 951.21 g/mol, XLogP of 9.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).