(3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one

C39H51N3O8Si — CID 23901180

About (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23901180) has the molecular formula C39H51N3O8Si and a molecular weight of 717.94 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23901180
• Molecular Formula: C39H51N3O8Si
• Molecular Weight: 717.94 g/mol
• Exact Mass: 717.34
• IUPAC Name: (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(OC)ccc32)c1
• InChI: InChI=1S/C39H51N3O8Si/c1-6-49-30-13-14-33-27(21-30)22-32(40-17-7-8-18-43)37(45)42(33)28-11-9-10-26(20-28)24-41-34-15-12-29(48-3)23-31(34)39(38(41)46)25(2)36(51(4,5)47)35(50-39)16-19-44/h9-15,20-21,23,25,32,35-36,40,43-44,47H,6-8,16-19,22,24H2,1-5H3/t25-,32?,35+,36-,39+/m0/s1
• InChIKey: XJLWCGKDBADWRG-XQHLCBRFSA-N
• XLogP: 4.77
• TPSA: 141.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23901180) is (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(OC)ccc32)c1.

What is the InChIKey of (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is XJLWCGKDBADWRG-XQHLCBRFSA-N. The full InChI is InChI=1S/C39H51N3O8Si/c1-6-49-30-13-14-33-27(21-30)22-32(40-17-7-8-18-43)37(45)42(33)28-11-9-10-26(20-28)24-41-34-15-12-29(48-3)23-31(34)39(38(41)46)25(2)36(51(4,5)47)35(50-39)16-19-44/h9-15,20-21,23,25,32,35-36,40,43-44,47H,6-8,16-19,22,24H2,1-5H3/t25-,32?,35+,36-,39+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 717.94 g/mol, XLogP of 4.77, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23901180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).