(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate

C22H25N2O10P — CID 167094529

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate
SMILESO=C(CCCc1cnc2cc(CCCC(=O)ON3C(=O)CCC3=O)ccc2c1)OCOP(=O)(O)O
InChIInChI=1S/C22H25N2O10P/c25-19-9-10-20(26)24(19)34-22(28)6-1-3-15-7-8-17-11-16(13-23-18(17)12-15)4-2-5-21(27)32-14-33-35(29,30)31/h7-8,11-13H,1-6,9-10,14H2,(H2,29,30,31)
InChIKeyVHEJOUWPUNAFCY-UHFFFAOYSA-N
MW508.42 g/mol
LogP2.10
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate (PubChem CID 167094529) has the molecular formula C22H25N2O10P and a molecular weight of 508.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate
PubChem CID167094529
Molecular FormulaC22H25N2O10P
Molecular Weight508.42 g/mol
Exact Mass508.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate
SMILESO=C(CCCc1cnc2cc(CCCC(=O)ON3C(=O)CCC3=O)ccc2c1)OCOP(=O)(O)O
InChIInChI=1S/C22H25N2O10P/c25-19-9-10-20(26)24(19)34-22(28)6-1-3-15-7-8-17-11-16(13-23-18(17)12-15)4-2-5-21(27)32-14-33-35(29,30)31/h7-8,11-13H,1-6,9-10,14H2,(H2,29,30,31)
InChIKeyVHEJOUWPUNAFCY-UHFFFAOYSA-N
XLogP2.10
TPSA169.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid
CID 167094539
2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate
CID 167094689
6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)
CID 158855976
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] pentanedioate
CID 162161895
(2,5-dioxopyrrolidin-1-yl) 4-cyclopenta-1,4-dien-1-ylbutanoate
CID 154973989
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate
CID 167094687
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate (CID 167094529) is (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate is O=C(CCCc1cnc2cc(CCCC(=O)ON3C(=O)CCC3=O)ccc2c1)OCOP(=O)(O)O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate?
The InChIKey is VHEJOUWPUNAFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O10P/c25-19-9-10-20(26)24(19)34-22(28)6-1-3-15-7-8-17-11-16(13-23-18(17)12-15)4-2-5-21(27)32-14-33-35(29,30)31/h7-8,11-13H,1-6,9-10,14H2,(H2,29,30,31).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate has a molecular weight of 508.42 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate is sourced from PubChem (CID 167094529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).