[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

C33H29F4N3O11P+ — CID 123548121

IUPAC[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
SMILESCC1(C)C=C(COP(=O)(O)O)c2cc3cc(-c4cc[n+](C5C(=O)C(F)(F)C(F)(F)C5=O)cc4)c(=O)oc3cc2N1CCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C33H28F4N3O11P/c1-31(2)15-19(16-50-52(47,48)49)20-12-18-13-21(17-7-10-38(11-8-17)27-28(44)32(34,35)33(36,37)29(27)45)30(46)51-23(18)14-22(20)39(31)9-3-4-24(41)40-25(42)5-6-26(40)43/h5-8,10-15,27H,3-4,9,16H2,1-2H3,(H3-,42,43,47,48,49)/p+1
InChIKeyPZFBPMUZOFYWSK-UHFFFAOYSA-O
MW750.57 g/mol
LogP4.14
Rot. Bonds9

About [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

[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 (PubChem CID 123548121) has the molecular formula C33H29F4N3O11P+ and a molecular weight of 750.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123548121
Molecular FormulaC33H29F4N3O11P+
Molecular Weight750.57 g/mol
Exact Mass750.15
IUPAC Name[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
SMILESCC1(C)C=C(COP(=O)(O)O)c2cc3cc(-c4cc[n+](C5C(=O)C(F)(F)C(F)(F)C5=O)cc4)c(=O)oc3cc2N1CCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C33H28F4N3O11P/c1-31(2)15-19(16-50-52(47,48)49)20-12-18-13-21(17-7-10-38(11-8-17)27-28(44)32(34,35)33(36,37)29(27)45)30(46)51-23(18)14-22(20)39(31)9-3-4-24(41)40-25(42)5-6-26(40)43/h5-8,10-15,27H,3-4,9,16H2,1-2H3,(H3-,42,43,47,48,49)/p+1
InChIKeyPZFBPMUZOFYWSK-UHFFFAOYSA-O
XLogP4.14
TPSA200.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.57
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 [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 with MolForge

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Related Compounds

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
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
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
(2,5-dihydroxypyrrol-1-yl) 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
CID 91556502
[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 168800389
methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
CID 59524750
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)C=C(COP(=O)(O)O)c2cc3cc(-c4cc[n+](C5C(=O)C(F)(F)C(F)(F)C5=O)cc4)c(=O)oc3cc2N1CCCC(=O)n1c(O)ccc1O.
What is the InChIKey of [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?
The InChIKey is PZFBPMUZOFYWSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28F4N3O11P/c1-31(2)15-19(16-50-52(47,48)49)20-12-18-13-21(17-7-10-38(11-8-17)27-28(44)32(34,35)33(36,37)29(27)45)30(46)51-23(18)14-22(20)39(31)9-3-4-24(41)40-25(42)5-6-26(40)43/h5-8,10-15,27H,3-4,9,16H2,1-2H3,(H3-,42,43,47,48,49)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 750.57 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123548121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).