2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol

C31H42N2O10 — CID 171671363

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H34N2O3.C6H8O7/c1-21-2-6-23(7-3-21)25(28)10-12-27(13-11-25)20-22-4-8-24(9-5-22)30-19-16-26-14-17-29-18-15-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,28H,10-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCELSNQYAOGFJQJ-UHFFFAOYSA-N
MW602.68 g/mol
LogP1.94
Rot. Bonds12

About 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol

2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol (PubChem CID 171671363) has the molecular formula C31H42N2O10 and a molecular weight of 602.68 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
PubChem CID171671363
Molecular FormulaC31H42N2O10
Molecular Weight602.68 g/mol
Exact Mass602.28
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H34N2O3.C6H8O7/c1-21-2-6-23(7-3-21)25(28)10-12-27(13-11-25)20-22-4-8-24(9-5-22)30-19-16-26-14-17-29-18-15-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,28H,10-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCELSNQYAOGFJQJ-UHFFFAOYSA-N
XLogP1.94
TPSA177.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
2-hydroxy-2-[2-[4-(6-morpholin-4-ylhexoxy)phenoxy]-2-oxoethyl]butanedioic acid
CID 69460853
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 42624389
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]-4-(4-methylphenyl)piperidin-4-ol
CID 175654460
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
1-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-ol;methane
CID 159080609
4-(4-methylphenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol
CID 46965816
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
1-[2-(4-hydroxyphenoxy)ethyl]-4-phenylpiperidin-4-ol
CID 23294468
9-methyl-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162633253

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol (CID 171671363) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol is Cc1ccc(C2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol?
The InChIKey is CELSNQYAOGFJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.C6H8O7/c1-21-2-6-23(7-3-21)25(28)10-12-27(13-11-25)20-22-4-8-24(9-5-22)30-19-16-26-14-17-29-18-15-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,28H,10-20H2,1H3;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-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol has a molecular weight of 602.68 g/mol, XLogP of 1.94, 12 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;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 171671363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).