2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol

C28H35NO9 — CID 175654460

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol
SMILESC=CCc1cccc(CN2CCC(O)(c3ccc(C)cc3)CC2)c1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27NO2.C6H8O7/c1-3-5-18-6-4-7-19(21(18)24)16-23-14-12-22(25,13-15-23)20-10-8-17(2)9-11-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-11,24-25H,1,5,12-16H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUXAXOVMCOUSCJY-UHFFFAOYSA-N
MW529.59 g/mol
LogP2.66
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol (PubChem CID 175654460) has the molecular formula C28H35NO9 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol
PubChem CID175654460
Molecular FormulaC28H35NO9
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol
SMILESC=CCc1cccc(CN2CCC(O)(c3ccc(C)cc3)CC2)c1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27NO2.C6H8O7/c1-3-5-18-6-4-7-19(21(18)24)16-23-14-12-22(25,13-15-23)20-10-8-17(2)9-11-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-11,24-25H,1,5,12-16H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUXAXOVMCOUSCJY-UHFFFAOYSA-N
XLogP2.66
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672202
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171671363
N-[4-(4-fluorophenyl)-1-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671507
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672284
N-[4-(4-fluorophenyl)-1-[[2-(2-methylprop-2-enoxy)phenyl]methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671501
7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 166288139
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171670521
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670499
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 42624389
2-(2-chlorophenyl)-N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]acetamide
CID 46965118
8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
CID 166278081
ethyl 4-hydroxy-4-(4-methylphenyl)piperidine-1-carboxylate
CID 3019411

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol (CID 175654460) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol is C=CCc1cccc(CN2CCC(O)(c3ccc(C)cc3)CC2)c1O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol?
The InChIKey is UXAXOVMCOUSCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.C6H8O7/c1-3-5-18-6-4-7-19(21(18)24)16-23-14-12-22(25,13-15-23)20-10-8-17(2)9-11-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-11,24-25H,1,5,12-16H2,2H3;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;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol has a molecular weight of 529.59 g/mol, XLogP of 2.66, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 175654460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).