methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

C23H28N2O7P+ — CID 56639492

IUPACmethyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c([P+]2(O)OCC3(CCCCC3)CO2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O7P/c1-15-19(22(26)30-3)20(17-8-7-9-18(12-17)25(27)28)21(16(2)24-15)33(29)31-13-23(14-32-33)10-5-4-6-11-23/h7-9,12,29H,4-6,10-11,13-14H2,1-3H3/q+1
InChIKeyYOKISBIOKWHLEN-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.44
Rot. Bonds4

About methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (PubChem CID 56639492) has the molecular formula C23H28N2O7P+ and a molecular weight of 475.46 g/mol. Its IUPAC name is methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
PubChem CID56639492
Molecular FormulaC23H28N2O7P+
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Namemethyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c([P+]2(O)OCC3(CCCCC3)CO2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N2O7P/c1-15-19(22(26)30-3)20(17-8-7-9-18(12-17)25(27)28)21(16(2)24-15)33(29)31-13-23(14-32-33)10-5-4-6-11-23/h7-9,12,29H,4-6,10-11,13-14H2,1-3H3/q+1
InChIKeyYOKISBIOKWHLEN-UHFFFAOYSA-N
XLogP4.44
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 56617235
2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56623023
5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid
CID 160585410
2-[benzyl(methyl)amino]ethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56610133
hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
CID 56626213
methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 57015536
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 129320038
di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
CID 56624238
dimethyl 2,6-dimethyl-4-(3-phenoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232495
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (CID 56639492) is methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is COC(=O)c1c(C)nc(C)c([P+]2(O)OCC3(CCCCC3)CO2)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is YOKISBIOKWHLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7P/c1-15-19(22(26)30-3)20(17-8-7-9-18(12-17)25(27)28)21(16(2)24-15)33(29)31-13-23(14-32-33)10-5-4-6-11-23/h7-9,12,29H,4-6,10-11,13-14H2,1-3H3/q+1.
What are the key properties of methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 475.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 56639492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).