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

C44H49N3O6Si — CID 23845874

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

(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845874) has the molecular formula C44H49N3O6Si and a molecular weight of 743.98 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845874
• Molecular Formula: C44H49N3O6Si
• Molecular Weight: 743.98 g/mol
• Exact Mass: 743.34
• IUPAC Name: (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)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(Cc4ccccc4)c4ccc(N5CCCC5=O)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C44H49N3O6Si/c1-29-42(54(3,4)36-19-17-35(52-2)18-20-36)39(25-41(50)46-27-32-14-9-8-13-31(32)23-34(46)28-48)53-44(29)37-24-33(45-22-10-15-40(45)49)16-21-38(37)47(43(44)51)26-30-11-6-5-7-12-30/h5-9,11-14,16-21,24,29,34,39,42,48H,10,15,22-23,25-28H2,1-4H3/t29-,34+,39+,42-,44+/m1/s1
• InChIKey: WVZUBSIRMJRWEG-LLYQKJLTSA-N
• XLogP: 5.92
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.98
LogP ≤ 5	5.92
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 (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23845874) is (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)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(Cc4ccccc4)c4ccc(N5CCCC5=O)cc43)[C@@H]2C)cc1.

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

The InChIKey is WVZUBSIRMJRWEG-LLYQKJLTSA-N. The full InChI is InChI=1S/C44H49N3O6Si/c1-29-42(54(3,4)36-19-17-35(52-2)18-20-36)39(25-41(50)46-27-32-14-9-8-13-31(32)23-34(46)28-48)53-44(29)37-24-33(45-22-10-15-40(45)49)16-21-38(37)47(43(44)51)26-30-11-6-5-7-12-30/h5-9,11-14,16-21,24,29,34,39,42,48H,10,15,22-23,25-28H2,1-4H3/t29-,34+,39+,42-,44+/m1/s1.

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

(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 743.98 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).