2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate

C30H41N3O9 — CID 171669887

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N3O2.C6H8O7/c1-23(2)14-21(15-24(3,4)26-23)27(17-19-10-12-25-13-11-19)16-18-6-8-20(9-7-18)22(28)29-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-13,21,26H,14-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYFXZHZQGRSZYTA-UHFFFAOYSA-N
MW587.67 g/mol
LogP2.93
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate (PubChem CID 171669887) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate
PubChem CID171669887
Molecular FormulaC30H41N3O9
Molecular Weight587.67 g/mol
Exact Mass587.28
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H33N3O2.C6H8O7/c1-23(2)14-21(15-24(3,4)26-23)27(17-19-10-12-25-13-11-19)16-18-6-8-20(9-7-18)22(28)29-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-13,21,26H,14-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYFXZHZQGRSZYTA-UHFFFAOYSA-N
XLogP2.93
TPSA186.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol
CID 171700644
2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol
CID 171672018
N-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747308
2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
CID 171672013
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669884
2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 171700562
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 171671981
(2,2,6,6-tetramethylpiperidin-4-yl) pyridine-4-carboxylate
CID 19790577
methyl 4-[[3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 45199818
N-[(1-ethylbenzimidazol-2-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 46962712
methyl 4-[[(2,2-dichlorocyclopropanecarbonyl)-methylamino]methyl]benzoate
CID 78858359

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate (CID 171669887) is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate?
The InChIKey is YFXZHZQGRSZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.C6H8O7/c1-23(2)14-21(15-24(3,4)26-23)27(17-19-10-12-25-13-11-19)16-18-6-8-20(9-7-18)22(28)29-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-13,21,26H,14-17H2,1-5H3;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;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate?
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate has a molecular weight of 587.67 g/mol, XLogP of 2.93, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 171669887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).