2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine

C20H28N4O8 — CID 175087497

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine
SMILESCN1C(c2cccnc2)=NOCC1N1CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H20N4O.C6H8O7/c1-17-13(18-8-3-2-4-9-18)11-19-16-14(17)12-6-5-7-15-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10,13H,2-4,8-9,11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUNQFCFDPXDBEFM-UHFFFAOYSA-N
MW452.46 g/mol
LogP0.27
Rot. Bonds7

About 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine

2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine (PubChem CID 175087497) has the molecular formula C20H28N4O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine
PubChem CID175087497
Molecular FormulaC20H28N4O8
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine
SMILESCN1C(c2cccnc2)=NOCC1N1CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H20N4O.C6H8O7/c1-17-13(18-8-3-2-4-9-18)11-19-16-14(17)12-6-5-7-15-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10,13H,2-4,8-9,11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUNQFCFDPXDBEFM-UHFFFAOYSA-N
XLogP0.27
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine (CID 175087497) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine is CN1C(c2cccnc2)=NOCC1N1CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine?
The InChIKey is UNQFCFDPXDBEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.C6H8O7/c1-17-13(18-8-3-2-4-9-18)11-19-16-14(17)12-6-5-7-15-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10,13H,2-4,8-9,11H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine has a molecular weight of 452.46 g/mol, XLogP of 0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine is sourced from PubChem (CID 175087497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).