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

C44H49N3O6Si — CID 23759452

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

(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23759452) has the molecular formula C44H49N3O6Si and a molecular weight of 743.98 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23759452
• Molecular Formula: C44H49N3O6Si
• Molecular Weight: 743.98 g/mol
• Exact Mass: 743.34
• IUPAC Name: (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)CCc6ccccc65)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C44H49N3O6Si/c1-29-42(54(3,4)35-20-18-34(52-2)19-21-35)39(26-41(50)45-24-10-14-33(45)28-48)53-44(29)36-25-32(47-37-15-9-8-13-31(37)16-23-40(47)49)17-22-38(36)46(43(44)51)27-30-11-6-5-7-12-30/h5-9,11-13,15,17-22,25,29,33,39,42,48H,10,14,16,23-24,26-28H2,1-4H3/t29-,33-,39+,42-,44+/m0/s1
• InChIKey: CDXHCJQXBRCGAQ-ZJCMLSGCSA-N
• XLogP: 6.44
• 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	6.44
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 (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23759452) is (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)CCc6ccccc65)cc43)[C@H]2C)cc1.

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

The InChIKey is CDXHCJQXBRCGAQ-ZJCMLSGCSA-N. The full InChI is InChI=1S/C44H49N3O6Si/c1-29-42(54(3,4)35-20-18-34(52-2)19-21-35)39(26-41(50)45-24-10-14-33(45)28-48)53-44(29)36-25-32(47-37-15-9-8-13-31(37)16-23-40(47)49)17-22-38(36)46(43(44)51)27-30-11-6-5-7-12-30/h5-9,11-13,15,17-22,25,29,33,39,42,48H,10,14,16,23-24,26-28H2,1-4H3/t29-,33-,39+,42-,44+/m0/s1.

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

(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 743.98 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23759452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).