methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid

C15H20NO7Sb — CID 28362

IUPACmethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid
SMILESCOC(=O)C1=CCCN(C)C1.O=C(O)c1ccc([Sb](=O)(O)O)cc1
InChIInChI=1S/C8H13NO2.C7H5O2.2H2O.O.Sb/c1-9-5-3-4-7(6-9)8(10)11-2;8-7(9)6-4-2-1-3-5-6;;;;/h4H,3,5-6H2,1-2H3;2-5H,(H,8,9);2*1H2;;/q;;;;;+2/p-2
InChIKeyGRSQSUDXJNDWGN-UHFFFAOYSA-L
MW448.09 g/mol
LogP-0.63
Rot. Bonds3

About methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid

methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid (PubChem CID 28362) has the molecular formula C15H20NO7Sb and a molecular weight of 448.09 g/mol. Its IUPAC name is methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid.

Molecular Properties

Compound Namemethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid
PubChem CID28362
Molecular FormulaC15H20NO7Sb
Molecular Weight448.09 g/mol
Exact Mass447.03
IUPAC Namemethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid
SMILESCOC(=O)C1=CCCN(C)C1.O=C(O)c1ccc([Sb](=O)(O)O)cc1
InChIInChI=1S/C8H13NO2.C7H5O2.2H2O.O.Sb/c1-9-5-3-4-7(6-9)8(10)11-2;8-7(9)6-4-2-1-3-5-6;;;;/h4H,3,5-6H2,1-2H3;2-5H,(H,8,9);2*1H2;;/q;;;;;+2/p-2
InChIKeyGRSQSUDXJNDWGN-UHFFFAOYSA-L
XLogP-0.63
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.09
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 175349372
prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 2229
methyl 1-[2-(2,2-diphenylethenoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 139817242
N-methoxy-N,1-dimethyl-3,6-dihydro-2H-pyridine-5-carboxamide
CID 15048511
methyl 1-ethyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 3087494
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-methoxyimino-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-enoic acid
CID 54101427
benzoic acid;1,4-dimethylpiperazine
CID 166460840
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid?
The IUPAC name of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid (CID 28362) is methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid.
What is the SMILES notation for methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid?
The canonical SMILES for methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid is COC(=O)C1=CCCN(C)C1.O=C(O)c1ccc([Sb](=O)(O)O)cc1.
What is the InChIKey of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid?
The InChIKey is GRSQSUDXJNDWGN-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H13NO2.C7H5O2.2H2O.O.Sb/c1-9-5-3-4-7(6-9)8(10)11-2;8-7(9)6-4-2-1-3-5-6;;;;/h4H,3,5-6H2,1-2H3;2-5H,(H,8,9);2*1H2;;/q;;;;;+2/p-2.
What are the key properties of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid?
methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid has a molecular weight of 448.09 g/mol, XLogP of -0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;4-stibonobenzoic acid is sourced from PubChem (CID 28362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).