5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate

C33H37N5O8 — CID 157412362

IUPAC5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)O)nc1.Cc1cncc(C(=O)O)c1.Cc1cncc(C(=O)O)c1.Cc1cncc(C(=O)OC2CCNCC2)c1
InChIInChI=1S/C12H16N2O2.3C7H7NO2/c1-9-6-10(8-14-7-9)12(15)16-11-2-4-13-5-3-11;2*1-5-2-6(7(9)10)4-8-3-5;1-5-2-3-6(7(9)10)8-4-5/h6-8,11,13H,2-5H2,1H3;3*2-4H,1H3,(H,9,10)
InChIKeyBOKXSBLEWOCFCA-UHFFFAOYSA-N
MW631.69 g/mol
LogP4.56
Rot. Bonds5

About 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate

5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate (PubChem CID 157412362) has the molecular formula C33H37N5O8 and a molecular weight of 631.69 g/mol. Its IUPAC name is 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate
PubChem CID157412362
Molecular FormulaC33H37N5O8
Molecular Weight631.69 g/mol
Exact Mass631.26
IUPAC Name5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)O)nc1.Cc1cncc(C(=O)O)c1.Cc1cncc(C(=O)O)c1.Cc1cncc(C(=O)OC2CCNCC2)c1
InChIInChI=1S/C12H16N2O2.3C7H7NO2/c1-9-6-10(8-14-7-9)12(15)16-11-2-4-13-5-3-11;2*1-5-2-6(7(9)10)4-8-3-5;1-5-2-3-6(7(9)10)8-4-5/h6-8,11,13H,2-5H2,1H3;3*2-4H,1H3,(H,9,10)
InChIKeyBOKXSBLEWOCFCA-UHFFFAOYSA-N
XLogP4.56
TPSA201.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate?
The IUPAC name of 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate (CID 157412362) is 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate.
What is the SMILES notation for 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate?
The canonical SMILES for 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate is Cc1ccc(C(=O)O)nc1.Cc1cncc(C(=O)O)c1.Cc1cncc(C(=O)O)c1.Cc1cncc(C(=O)OC2CCNCC2)c1.
What is the InChIKey of 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate?
The InChIKey is BOKXSBLEWOCFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.3C7H7NO2/c1-9-6-10(8-14-7-9)12(15)16-11-2-4-13-5-3-11;2*1-5-2-6(7(9)10)4-8-3-5;1-5-2-3-6(7(9)10)8-4-5/h6-8,11,13H,2-5H2,1H3;3*2-4H,1H3,(H,9,10).
What are the key properties of 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate?
5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate has a molecular weight of 631.69 g/mol, XLogP of 4.56, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 157412362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).