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

C55H64N4O8Si — CID 23845875

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

(3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845875) has the molecular formula C55H64N4O8Si and a molecular weight of 937.22 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845875
• Molecular Formula: C55H64N4O8Si
• Molecular Weight: 937.22 g/mol
• Exact Mass: 936.45
• IUPAC Name: (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[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)c3ccc(OC)cc3)[C@H]1C)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C55H64N4O8Si/c1-6-66-44-21-25-48-40(29-44)30-47(56-26-12-13-27-60)53(63)59(48)41-18-24-49-46(31-41)55(54(64)58(49)33-37-14-8-7-9-15-37)36(2)52(68(4,5)45-22-19-43(65-3)20-23-45)50(67-55)32-51(62)57-34-39-17-11-10-16-38(39)28-42(57)35-61/h7-11,14-25,29,31,36,42,47,50,52,56,60-61H,6,12-13,26-28,30,32-35H2,1-5H3/t36-,42+,47?,50+,52-,55+/m1/s1
• InChIKey: WTPBESRLLDKCQP-VHXFQRTJSA-N
• XLogP: 7.14
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.22
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
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)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23845875) is (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[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)c3ccc(OC)cc3)[C@H]1C)C(=O)N2Cc1ccccc1.

What is the InChIKey of (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is WTPBESRLLDKCQP-VHXFQRTJSA-N. The full InChI is InChI=1S/C55H64N4O8Si/c1-6-66-44-21-25-48-40(29-44)30-47(56-26-12-13-27-60)53(63)59(48)41-18-24-49-46(31-41)55(54(64)58(49)33-37-14-8-7-9-15-37)36(2)52(68(4,5)45-22-19-43(65-3)20-23-45)50(67-55)32-51(62)57-34-39-17-11-10-16-38(39)28-42(57)35-61/h7-11,14-25,29,31,36,42,47,50,52,56,60-61H,6,12-13,26-28,30,32-35H2,1-5H3/t36-,42+,47?,50+,52-,55+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 937.22 g/mol, XLogP of 7.14, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-benzyl-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).