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

C43H54FN5O9Si — CID 23759419

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

(3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23759419) has the molecular formula C43H54FN5O9Si and a molecular weight of 832.01 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23759419
• Molecular Formula: C43H54FN5O9Si
• Molecular Weight: 832.01 g/mol
• Exact Mass: 831.37
• IUPAC Name: (3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[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)F)[C@H]3C)c3cc([N+](=O)[O-])ccc32)c1
• InChI: InChI=1S/C43H54FN5O9Si/c1-5-57-33-14-16-36-29(21-33)22-35(45-17-6-7-19-50)41(53)48(36)30-11-8-10-28(20-30)25-47-37-15-13-31(49(55)56)23-34(37)43(42(47)54)27(2)40(59(3,4)44)38(58-43)24-39(52)46-18-9-12-32(46)26-51/h8,10-11,13-16,20-21,23,27,32,35,38,40,45,50-51H,5-7,9,12,17-19,22,24-26H2,1-4H3/t27-,32+,35?,38+,40-,43+/m1/s1
• InChIKey: OGKWKNICICEPQK-BKMCZIOVSA-N
• XLogP: 5.64
• TPSA: 175.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.01
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23759419) is (3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[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)F)[C@H]3C)c3cc([N+](=O)[O-])ccc32)c1.

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

The InChIKey is OGKWKNICICEPQK-BKMCZIOVSA-N. The full InChI is InChI=1S/C43H54FN5O9Si/c1-5-57-33-14-16-36-29(21-33)22-35(45-17-6-7-19-50)41(53)48(36)30-11-8-10-28(20-30)25-47-37-15-13-31(49(55)56)23-34(37)43(42(47)54)27(2)40(59(3,4)44)38(58-43)24-39(52)46-18-9-12-32(46)26-51/h8,10-11,13-16,20-21,23,27,32,35,38,40,45,50-51H,5-7,9,12,17-19,22,24-26H2,1-4H3/t27-,32+,35?,38+,40-,43+/m1/s1.

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

(3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 832.01 g/mol, XLogP of 5.64, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-[[3-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23759419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).