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

C58H76N6O11Si — CID 23787661

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

(3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23787661) has the molecular formula C58H76N6O11Si and a molecular weight of 1061.36 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23787661
• Molecular Formula: C58H76N6O11Si
• Molecular Weight: 1061.36 g/mol
• Exact Mass: 1060.53
• IUPAC Name: (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@@]3(O[C@@H](CC(=O)N4CCC[C@H]4CO)[C@H]([Si](C)(C)O)[C@H]3C)c3cc(N4C(=O)C(NCCCCO)Cc5cc(OCC)ccc54)ccc32)c1
• InChI: InChI=1S/C58H76N6O11Si/c1-6-73-44-18-21-49-39(29-44)31-47(59-23-8-10-26-65)55(69)63(49)41-15-12-14-38(28-41)35-62-51-20-17-42(64-50-22-19-45(74-7-2)30-40(50)32-48(56(64)70)60-24-9-11-27-66)33-46(51)58(57(62)71)37(3)54(76(4,5)72)52(75-58)34-53(68)61-25-13-16-43(61)36-67/h12,14-15,17-22,28-30,33,37,43,47-48,52,54,59-60,65-67,72H,6-11,13,16,23-27,31-32,34-36H2,1-5H3/t37-,43+,47?,48?,52+,54-,58+/m1/s1
• InChIKey: XSOXISVVXIWYAQ-FFRODBHWSA-N
• XLogP: 6.11
• TPSA: 213.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.36
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23787661) is (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@@]3(O[C@@H](CC(=O)N4CCC[C@H]4CO)[C@H]([Si](C)(C)O)[C@H]3C)c3cc(N4C(=O)C(NCCCCO)Cc5cc(OCC)ccc54)ccc32)c1.

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

The InChIKey is XSOXISVVXIWYAQ-FFRODBHWSA-N. The full InChI is InChI=1S/C58H76N6O11Si/c1-6-73-44-18-21-49-39(29-44)31-47(59-23-8-10-26-65)55(69)63(49)41-15-12-14-38(28-41)35-62-51-20-17-42(64-50-22-19-45(74-7-2)30-40(50)32-48(56(64)70)60-24-9-11-27-66)33-46(51)58(57(62)71)37(3)54(76(4,5)72)52(75-58)34-53(68)61-25-13-16-43(61)36-67/h12,14-15,17-22,28-30,33,37,43,47-48,52,54,59-60,65-67,72H,6-11,13,16,23-27,31-32,34-36H2,1-5H3/t37-,43+,47?,48?,52+,54-,58+/m1/s1.

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

(3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 1061.36 g/mol, XLogP of 6.11, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23787661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).