[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate

C28H31N2O3+ — CID 11510531

IUPAC[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N@@+]1(CCCc2cccnc2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C28H31N2O3/c1-30(17-7-10-21-9-6-16-29-19-21)18-8-11-22(20-30)33-27(31)28(32)25-14-4-2-12-23(25)24-13-3-5-15-26(24)28/h2-6,9,12-16,19,22,32H,7-8,10-11,17-18,20H2,1H3/q+1/t22?,30-/m1/s1
InChIKeyNSCCHEYTSBDCPO-GEFZVGADSA-N
MW443.57 g/mol
LogP4.08
Rot. Bonds6

About [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate

[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 11510531) has the molecular formula C28H31N2O3+ and a molecular weight of 443.57 g/mol. Its IUPAC name is [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID11510531
Molecular FormulaC28H31N2O3+
Molecular Weight443.57 g/mol
Exact Mass443.23
IUPAC Name[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N@@+]1(CCCc2cccnc2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C28H31N2O3/c1-30(17-7-10-21-9-6-16-29-19-21)18-8-11-22(20-30)33-27(31)28(32)25-14-4-2-12-23(25)24-13-3-5-15-26(24)28/h2-6,9,12-16,19,22,32H,7-8,10-11,17-18,20H2,1H3/q+1/t22?,30-/m1/s1
InChIKeyNSCCHEYTSBDCPO-GEFZVGADSA-N
XLogP4.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902525
9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate
CID 11626422
[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902151
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902326
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370793
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369660
[(3R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902164
1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11697800
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
CID 87197811
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (CID 11510531) is [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is C[N@@+]1(CCCc2cccnc2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1.
What is the InChIKey of [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is NSCCHEYTSBDCPO-GEFZVGADSA-N. The full InChI is InChI=1S/C28H31N2O3/c1-30(17-7-10-21-9-6-16-29-19-21)18-8-11-22(20-30)33-27(31)28(32)25-14-4-2-12-23(25)24-13-3-5-15-26(24)28/h2-6,9,12-16,19,22,32H,7-8,10-11,17-18,20H2,1H3/q+1/t22?,30-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 11510531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).