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

C29H41N3O8 — CID 171672018

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol
SMILESCc1ccc(O)c(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H33N3O.C6H8O7/c1-17-6-7-21(27)19(12-17)16-26(15-18-8-10-24-11-9-18)20-13-22(2,3)25-23(4,5)14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-12,20,25,27H,13-16H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXBUBDCBPWDETRF-UHFFFAOYSA-N
MW559.66 g/mol
LogP3.16
Rot. Bonds10

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

2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol (PubChem CID 171672018) has the molecular formula C29H41N3O8 and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol
PubChem CID171672018
Molecular FormulaC29H41N3O8
Molecular Weight559.66 g/mol
Exact Mass559.29
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol
SMILESCc1ccc(O)c(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H33N3O.C6H8O7/c1-17-6-7-21(27)19(12-17)16-26(15-18-8-10-24-11-9-18)20-13-22(2,3)25-23(4,5)14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-12,20,25,27H,13-16H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXBUBDCBPWDETRF-UHFFFAOYSA-N
XLogP3.16
TPSA180.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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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;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate
CID 171669887
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-benzyl-N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747308
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
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 171700563
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
6-chloro-3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
CID 46954420
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
2-[cyclopropyl(pyridin-4-ylmethyl)amino]acetic acid;dihydrochloride
CID 132891596
N-[(1-ethylbenzimidazol-2-yl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
CID 46962712

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol?
The IUPAC name of 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) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol is Cc1ccc(O)c(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)c1.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-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol?
The InChIKey is XBUBDCBPWDETRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O.C6H8O7/c1-17-6-7-21(27)19(12-17)16-26(15-18-8-10-24-11-9-18)20-13-22(2,3)25-23(4,5)14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-12,20,25,27H,13-16H2,1-5H3;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;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol has a molecular weight of 559.66 g/mol, XLogP of 3.16, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-2-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 171672018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).