[(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate

C25H25N4O4+ — CID 87664683

IUPAC[(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C(C(N)=O)c2cccnn2)CC[C@@H](OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H24N4O4/c1-29(22(23(26)30)21-11-6-13-27-28-21)14-12-16(15-29)33-24(31)25(32)19-9-4-2-7-17(19)18-8-3-5-10-20(18)25/h2-11,13,16,22,32H,12,14-15H2,1H3,(H-,26,30)/p+1/t16-,22?,29?/m1/s1
InChIKeyOMCBLMTUCCTAKK-GULAVKTCSA-O
MW445.50 g/mol
LogP1.68
Rot. Bonds5

About [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate

[(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 87664683) has the molecular formula C25H25N4O4+ and a molecular weight of 445.50 g/mol. Its IUPAC name is [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID87664683
Molecular FormulaC25H25N4O4+
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name[(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C(C(N)=O)c2cccnn2)CC[C@@H](OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H24N4O4/c1-29(22(23(26)30)21-11-6-13-27-28-21)14-12-16(15-29)33-24(31)25(32)19-9-4-2-7-17(19)18-8-3-5-10-20(18)25/h2-11,13,16,22,32H,12,14-15H2,1H3,(H-,26,30)/p+1/t16-,22?,29?/m1/s1
InChIKeyOMCBLMTUCCTAKK-GULAVKTCSA-O
XLogP1.68
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
CID 87197811
[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197910
[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11510531
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11396585
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 59107042
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11633111
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
CID 87198023
[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate
CID 58612268
[(1R)-1-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902055
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902525
9-hydroxy-N-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)fluorene-9-carboxamide
CID 10071285

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (CID 87664683) is [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is C[N+]1(C(C(N)=O)c2cccnn2)CC[C@@H](OC(=O)C2(O)c3ccccc3-c3ccccc32)C1.
What is the InChIKey of [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is OMCBLMTUCCTAKK-GULAVKTCSA-O. The full InChI is InChI=1S/C25H24N4O4/c1-29(22(23(26)30)21-11-6-13-27-28-21)14-12-16(15-29)33-24(31)25(32)19-9-4-2-7-17(19)18-8-3-5-10-20(18)25/h2-11,13,16,22,32H,12,14-15H2,1H3,(H-,26,30)/p+1/t16-,22?,29?/m1/s1.
What are the key properties of [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
[(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 87664683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).