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

C41H51FN6O6Si — CID 23844679

About (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (PubChem CID 23844679) has the molecular formula C41H51FN6O6Si and a molecular weight of 770.98 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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one
• PubChem CID: 23844679
• Molecular Formula: C41H51FN6O6Si
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.36
• IUPAC Name: (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@]1(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2
• InChI: InChI=1S/C41H51FN6O6Si/c1-5-53-30-14-16-36-28(21-30)22-34(43-18-9-10-20-49)39(51)48(36)29-13-15-33-32(23-29)41(40(52)44-33)26(2)38(55(3,4)42)37(54-41)17-19-47-24-35(45-46-47)31(25-50)27-11-7-6-8-12-27/h6-8,11-16,21,23-24,26,31,34,37-38,43,49-50H,5,9-10,17-20,22,25H2,1-4H3,(H,44,52)/t26-,31?,34?,37+,38-,41+/m1/s1
• InChIKey: RKNMNKZAXOENFJ-OGPBRMMYSA-N
• XLogP: 5.57
• TPSA: 151.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', '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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one (CID 23844679) is (3S,3'S,4'R,5'S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@]1(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one?

The InChIKey is RKNMNKZAXOENFJ-OGPBRMMYSA-N. The full InChI is InChI=1S/C41H51FN6O6Si/c1-5-53-30-14-16-36-28(21-30)22-34(43-18-9-10-20-49)39(51)48(36)29-13-15-33-32(23-29)41(40(52)44-33)26(2)38(55(3,4)42)37(54-41)17-19-47-24-35(45-46-47)31(25-50)27-11-7-6-8-12-27/h6-8,11-16,21,23-24,26,31,34,37-38,43,49-50H,5,9-10,17-20,22,25H2,1-4H3,(H,44,52)/t26-,31?,34?,37+,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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one has a molecular weight of 770.98 g/mol, XLogP of 5.57, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methylspiro[1H-indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23844679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).