(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate

C23H30N4O6 — CID 172941362

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate
SMILESCC(C)(C)CC(=O)N/N=C1/CCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)cnc21
InChIInChI=1S/C23H30N4O6/c1-23(2,3)13-18(28)26-25-17-7-4-6-15-12-16(14-24-22(15)17)32-11-5-8-21(31)33-27-19(29)9-10-20(27)30/h12,14H,4-11,13H2,1-3H3,(H,26,28)/b25-17-
InChIKeyYBUMJIFSCMXXJZ-UQQQWYQISA-N
MW458.52 g/mol
LogP2.44
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate (PubChem CID 172941362) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate
PubChem CID172941362
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate
SMILESCC(C)(C)CC(=O)N/N=C1/CCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)cnc21
InChIInChI=1S/C23H30N4O6/c1-23(2,3)13-18(28)26-25-17-7-4-6-15-12-16(14-24-22(15)17)32-11-5-8-21(31)33-27-19(29)9-10-20(27)30/h12,14H,4-11,13H2,1-3H3,(H,26,28)/b25-17-
InChIKeyYBUMJIFSCMXXJZ-UQQQWYQISA-N
XLogP2.44
TPSA127.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate (CID 172941362) is (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate is CC(C)(C)CC(=O)N/N=C1/CCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)cnc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate?
The InChIKey is YBUMJIFSCMXXJZ-UQQQWYQISA-N. The full InChI is InChI=1S/C23H30N4O6/c1-23(2,3)13-18(28)26-25-17-7-4-6-15-12-16(14-24-22(15)17)32-11-5-8-21(31)33-27-19(29)9-10-20(27)30/h12,14H,4-11,13H2,1-3H3,(H,26,28)/b25-17-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate has a molecular weight of 458.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate is sourced from PubChem (CID 172941362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).