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

C32H44N2O10 — CID 171670521

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
SMILESCOc1ccccc1C1(O)CCN(Cc2ccccc2OCCN2CCCCC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H36N2O3.C6H8O7/c1-30-25-12-6-4-10-23(25)26(29)13-17-28(18-14-26)21-22-9-3-5-11-24(22)31-20-19-27-15-7-2-8-16-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-12,29H,2,7-8,13-21H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLDRSNMNLCQJXGL-UHFFFAOYSA-N
MW616.71 g/mol
LogP2.80
Rot. Bonds13

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

2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol (PubChem CID 171670521) has the molecular formula C32H44N2O10 and a molecular weight of 616.71 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
PubChem CID171670521
Molecular FormulaC32H44N2O10
Molecular Weight616.71 g/mol
Exact Mass616.30
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
SMILESCOc1ccccc1C1(O)CCN(Cc2ccccc2OCCN2CCCCC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H36N2O3.C6H8O7/c1-30-25-12-6-4-10-23(25)26(29)13-17-28(18-14-26)21-22-9-3-5-11-24(22)31-20-19-27-15-7-2-8-16-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-12,29H,2,7-8,13-21H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyLDRSNMNLCQJXGL-UHFFFAOYSA-N
XLogP2.80
TPSA177.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
CID 171671254
4-(2-methoxyphenyl)-1-[(2-prop-2-ynoxyphenyl)methyl]piperidin-4-ol
CID 46966233
N-cyclopropyl-2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670485
1-(2,2-dimethyl-3-piperidin-1-ylpropyl)-4-(2-methoxyphenyl)piperidin-4-ol
CID 46965801
1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159562497
N,N,6-trimethyl-2-[4-methyl-1-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]pyrimidine-4-carboxamide
CID 110150981
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
CID 171671790
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
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990039
(3R)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990038

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol (CID 171670521) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol is COc1ccccc1C1(O)CCN(Cc2ccccc2OCCN2CCCCC2)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-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol?
The InChIKey is LDRSNMNLCQJXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3.C6H8O7/c1-30-25-12-6-4-10-23(25)26(29)13-17-28(18-14-26)21-22-9-3-5-11-24(22)31-20-19-27-15-7-2-8-16-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-12,29H,2,7-8,13-21H2,1H3;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-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol has a molecular weight of 616.71 g/mol, XLogP of 2.80, 13 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-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 171670521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).