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

C41H52N4O8Si — CID 23872777

About (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (PubChem CID 23872777) has the molecular formula C41H52N4O8Si and a molecular weight of 756.97 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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one
• PubChem CID: 23872777
• Molecular Formula: C41H52N4O8Si
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.36
• IUPAC Name: (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]1C)C(=O)N2
• InChI: InChI=1S/C41H52N4O8Si/c1-5-52-31-13-15-35-28(19-31)20-34(42-16-8-9-17-46)39(49)45(35)29-12-14-33-32(21-29)41(40(50)43-33)25(2)38(54(3,4)51)36(53-41)22-37(48)44-23-27-11-7-6-10-26(27)18-30(44)24-47/h6-7,10-15,19,21,25,30,34,36,38,42,46-47,51H,5,8-9,16-18,20,22-24H2,1-4H3,(H,43,50)/t25-,30+,34?,36+,38-,41+/m1/s1
• InChIKey: WZXWNNNVQRBWLP-ZWGNSMBGSA-N
• XLogP: 4.12
• TPSA: 160.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
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 (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (CID 23872777) is (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]1C)C(=O)N2.

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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

The InChIKey is WZXWNNNVQRBWLP-ZWGNSMBGSA-N. The full InChI is InChI=1S/C41H52N4O8Si/c1-5-52-31-13-15-35-28(19-31)20-34(42-16-8-9-17-46)39(49)45(35)29-12-14-33-32(21-29)41(40(50)43-33)25(2)38(54(3,4)51)36(53-41)22-37(48)44-23-27-11-7-6-10-26(27)18-30(44)24-47/h6-7,10-15,19,21,25,30,34,36,38,42,46-47,51H,5,8-9,16-18,20,22-24H2,1-4H3,(H,43,50)/t25-,30+,34?,36+,38-,41+/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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one has a molecular weight of 756.97 g/mol, XLogP of 4.12, 12 rotatable bonds, 5 hydrogen bond donors, and 9 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]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23872777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).