(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C39H41N3O7Si — CID 23873509

About (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873509) has the molecular formula C39H41N3O7Si and a molecular weight of 691.86 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873509
• Molecular Formula: C39H41N3O7Si
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.27
• IUPAC Name: (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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](CCO)O[C@@]3(C(=O)N(Cc4ccc(N5C(=O)CCc6ccccc65)cc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C39H41N3O7Si/c1-25-37(50(3,4)31-17-15-30(48-2)16-18-31)35(21-22-43)49-39(25)32-23-29(42(46)47)14-19-34(32)40(38(39)45)24-26-9-12-28(13-10-26)41-33-8-6-5-7-27(33)11-20-36(41)44/h5-10,12-19,23,25,35,37,43H,11,20-22,24H2,1-4H3/t25-,35+,37-,39+/m1/s1
• InChIKey: LUEODNMBXQZZDE-HZOGFAOHSA-N
• XLogP: 6.36
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23873509) is (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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](CCO)O[C@@]3(C(=O)N(Cc4ccc(N5C(=O)CCc6ccccc65)cc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1.

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

The InChIKey is LUEODNMBXQZZDE-HZOGFAOHSA-N. The full InChI is InChI=1S/C39H41N3O7Si/c1-25-37(50(3,4)31-17-15-30(48-2)16-18-31)35(21-22-43)49-39(25)32-23-29(42(46)47)14-19-34(32)40(38(39)45)24-26-9-12-28(13-10-26)41-33-8-6-5-7-27(33)11-20-36(41)44/h5-10,12-19,23,25,35,37,43H,11,20-22,24H2,1-4H3/t25-,35+,37-,39+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(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-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 691.86 g/mol, XLogP of 6.36, 9 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-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).