7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid

C40H36N6O16S2 — CID 53247197

IUPAC7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid
SMILESO=C(NOCCCCCCSSCCCCCCONC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChIInChI=1S/C40H36N6O16S2/c47-31-19-15-23(39(57)58)43-27(19)25-17(37(53)54)13-21(41-29(25)33(31)49)35(51)45-61-9-5-1-3-7-11-63-64-12-8-4-2-6-10-62-46-36(52)22-14-18(38(55)56)26-28-20(16-24(44-28)40(59)60)32(48)34(50)30(26)42-22/h13-16,43-44H,1-12H2,(H,45,51)(H,46,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyIMZRORLKJXIWFW-UHFFFAOYSA-N
MW920.89 g/mol
LogP4.54
Rot. Bonds23

About 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid

7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid (PubChem CID 53247197) has the molecular formula C40H36N6O16S2 and a molecular weight of 920.89 g/mol. Its IUPAC name is 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid.

Molecular Properties

Compound Name7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid
PubChem CID53247197
Molecular FormulaC40H36N6O16S2
Molecular Weight920.89 g/mol
Exact Mass920.16
IUPAC Name7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid
SMILESO=C(NOCCCCCCSSCCCCCCONC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChIInChI=1S/C40H36N6O16S2/c47-31-19-15-23(39(57)58)43-27(19)25-17(37(53)54)13-21(41-29(25)33(31)49)35(51)45-61-9-5-1-3-7-11-63-64-12-8-4-2-6-10-62-46-36(52)22-14-18(38(55)56)26-28-20(16-24(44-28)40(59)60)32(48)34(50)30(26)42-22/h13-16,43-44H,1-12H2,(H,45,51)(H,46,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyIMZRORLKJXIWFW-UHFFFAOYSA-N
XLogP4.54
TPSA351.50 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.89
LogP ≤ 54.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid?
The IUPAC name of 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid (CID 53247197) is 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid.
What is the SMILES notation for 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid?
The canonical SMILES for 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid is O=C(NOCCCCCCSSCCCCCCONC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.
What is the InChIKey of 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid?
The InChIKey is IMZRORLKJXIWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6O16S2/c47-31-19-15-23(39(57)58)43-27(19)25-17(37(53)54)13-21(41-29(25)33(31)49)35(51)45-61-9-5-1-3-7-11-63-64-12-8-4-2-6-10-62-46-36(52)22-14-18(38(55)56)26-28-20(16-24(44-28)40(59)60)32(48)34(50)30(26)42-22/h13-16,43-44H,1-12H2,(H,45,51)(H,46,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid?
7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid has a molecular weight of 920.89 g/mol, XLogP of 4.54, 23 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[6-[(2,9-dicarboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7-carbonyl)amino]oxyhexyldisulfanyl]hexoxycarbamoyl]-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,9-dicarboxylic acid is sourced from PubChem (CID 53247197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).