2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate

C29H25F4N2O10P — CID 140648912

IUPAC2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate
SMILESCC1(C)C=C(COP(=O)(O)O)c2cc3cc(-c4cc[n+](C5=C([O-])C(F)(F)C(F)(F)C5=O)cc4)c(=O)oc3cc2N1CCCC(=O)O
InChIInChI=1S/C29H25F4N2O10P/c1-27(2)13-17(14-44-46(41,42)43)18-10-16-11-19(26(40)45-21(16)12-20(18)35(27)7-3-4-22(36)37)15-5-8-34(9-6-15)23-24(38)28(30,31)29(32,33)25(23)39/h5-6,8-13H,3-4,7,14H2,1-2H3,(H3-,36,37,38,39,41,42,43)
InChIKeyNCZYHEVGWRJEBV-UHFFFAOYSA-N
MW668.49 g/mol
LogP3.09
Rot. Bonds9

About 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate

2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate (PubChem CID 140648912) has the molecular formula C29H25F4N2O10P and a molecular weight of 668.49 g/mol. Its IUPAC name is 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate.

Molecular Properties

Compound Name2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate
PubChem CID140648912
Molecular FormulaC29H25F4N2O10P
Molecular Weight668.49 g/mol
Exact Mass668.12
IUPAC Name2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate
SMILESCC1(C)C=C(COP(=O)(O)O)c2cc3cc(-c4cc[n+](C5=C([O-])C(F)(F)C(F)(F)C5=O)cc4)c(=O)oc3cc2N1CCCC(=O)O
InChIInChI=1S/C29H25F4N2O10P/c1-27(2)13-17(14-44-46(41,42)43)18-10-16-11-19(26(40)45-21(16)12-20(18)35(27)7-3-4-22(36)37)15-5-8-34(9-6-15)23-24(38)28(30,31)29(32,33)25(23)39/h5-6,8-13H,3-4,7,14H2,1-2H3,(H3-,36,37,38,39,41,42,43)
InChIKeyNCZYHEVGWRJEBV-UHFFFAOYSA-N
XLogP3.09
TPSA181.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-[4-(2,5-dihydroxypyrrol-1-yl)-4-oxobutyl]-8,8-dimethyl-2-oxo-3-[1-(3,3,4,4-tetrafluoro-2,5-dioxocyclopentyl)pyridin-1-ium-4-yl]pyrano[3,2-g]quinolin-6-yl]methyl dihydrogen phosphate
CID 123548121
6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate
CID 166638261
tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate
CID 135179386
3-[3-[1-(6-methoxyhexyl)pyridin-1-ium-4-yl]-6,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-9-yl]propane-1-sulfonate
CID 135226142
4-(6,8,8-trimethyl-2-oxo-3-pyridin-1-ium-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid
CID 142382159
4-[6,8,8-trimethyl-2-oxo-3-(2-propan-2-yl-1-propylpyridin-1-ium-4-yl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164531724
4-[6,8,8-trimethyl-3-(2-methylpyridin-1-ium-4-yl)-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164531704
4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164974995
6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
CID 160845239
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 135150440
tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-yl-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoate
CID 135179019

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate?
The IUPAC name of 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate (CID 140648912) is 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate.
What is the SMILES notation for 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate?
The canonical SMILES for 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate is CC1(C)C=C(COP(=O)(O)O)c2cc3cc(-c4cc[n+](C5=C([O-])C(F)(F)C(F)(F)C5=O)cc4)c(=O)oc3cc2N1CCCC(=O)O.
What is the InChIKey of 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate?
The InChIKey is NCZYHEVGWRJEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N2O10P/c1-27(2)13-17(14-44-46(41,42)43)18-10-16-11-19(26(40)45-21(16)12-20(18)35(27)7-3-4-22(36)37)15-5-8-34(9-6-15)23-24(38)28(30,31)29(32,33)25(23)39/h5-6,8-13H,3-4,7,14H2,1-2H3,(H3-,36,37,38,39,41,42,43).
What are the key properties of 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate?
2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate has a molecular weight of 668.49 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(3-carboxypropyl)-8,8-dimethyl-2-oxo-6-(phosphonooxymethyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]-4,4,5,5-tetrafluoro-3-oxocyclopenten-1-olate is sourced from PubChem (CID 140648912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).