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

C48H57BrN6O7Si — CID 23873331

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

(3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873331) has the molecular formula C48H57BrN6O7Si and a molecular weight of 938.01 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873331
• Molecular Formula: C48H57BrN6O7Si
• Molecular Weight: 938.01 g/mol
• Exact Mass: 936.32
• IUPAC Name: (3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@]3(O[C@H](CCn4cc(C(CO)c5ccccc5)nn4)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C48H57BrN6O7Si/c1-5-61-37-17-19-42-34(25-37)26-40(50-21-9-10-23-56)46(58)55(42)36-15-11-12-32(24-36)28-54-43-18-16-35(49)27-39(43)48(47(54)59)31(2)45(63(3,4)60)44(62-48)20-22-53-29-41(51-52-53)38(30-57)33-13-7-6-8-14-33/h6-8,11-19,24-25,27,29,31,38,40,44-45,50,56-57,60H,5,9-10,20-23,26,28,30H2,1-4H3/t31-,38?,40?,44+,45-,48+/m0/s1
• InChIKey: MKIRAXPUDLWXFM-YIAPPFDRSA-N
• XLogP: 6.95
• TPSA: 162.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.01
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23873331) is (3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@]3(O[C@H](CCn4cc(C(CO)c5ccccc5)nn4)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(Br)ccc32)c1.

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

The InChIKey is MKIRAXPUDLWXFM-YIAPPFDRSA-N. The full InChI is InChI=1S/C48H57BrN6O7Si/c1-5-61-37-17-19-42-34(25-37)26-40(50-21-9-10-23-56)46(58)55(42)36-15-11-12-32(24-36)28-54-43-18-16-35(49)27-39(43)48(47(54)59)31(2)45(63(3,4)60)44(62-48)20-22-53-29-41(51-52-53)38(30-57)33-13-7-6-8-14-33/h6-8,11-19,24-25,27,29,31,38,40,44-45,50,56-57,60H,5,9-10,20-23,26,28,30H2,1-4H3/t31-,38?,40?,44+,45-,48+/m0/s1.

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

(3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 938.01 g/mol, XLogP of 6.95, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5-bromo-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).