2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine

C26H41N3O8 — CID 171700562

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine
SMILESCC1(C)CC(N(Cc2cccnc2)CC2CCOC2)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N3O.C6H8O7/c1-19(2)10-18(11-20(3,4)22-19)23(14-17-7-9-24-15-17)13-16-6-5-8-21-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,12,17-18,22H,7,9-11,13-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHIVRCGGJJNVSMP-UHFFFAOYSA-N
MW523.63 g/mol
LogP1.98
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine (PubChem CID 171700562) has the molecular formula C26H41N3O8 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine
PubChem CID171700562
Molecular FormulaC26H41N3O8
Molecular Weight523.63 g/mol
Exact Mass523.29
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine
SMILESCC1(C)CC(N(Cc2cccnc2)CC2CCOC2)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N3O.C6H8O7/c1-19(2)10-18(11-20(3,4)22-19)23(14-17-7-9-24-15-17)13-16-6-5-8-21-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,12,17-18,22H,7,9-11,13-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHIVRCGGJJNVSMP-UHFFFAOYSA-N
XLogP1.98
TPSA169.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-propyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 118747379
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
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;methyl 4-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzoate
CID 171669887
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
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-[[(3S)-oxolan-3-yl]methyl]-N-(pyridin-3-ylmethyl)ethanamine
CID 95285929
2-[cycloheptyl(pyridin-3-ylmethyl)amino]acetic acid
CID 46993000
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 16677206
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941
2,2,6,6-tetramethyl-N-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 46954417
N-methyl-1-[(3R)-oxolan-3-yl]-N-[(3-pyridin-3-ylphenyl)methyl]methanamine
CID 97160402

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The IUPAC name of 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) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine is CC1(C)CC(N(Cc2cccnc2)CC2CCOC2)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The InChIKey is HIVRCGGJJNVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.C6H8O7/c1-19(2)10-18(11-20(3,4)22-19)23(14-17-7-9-24-15-17)13-16-6-5-8-21-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,12,17-18,22H,7,9-11,13-15H2,1-4H3;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;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine has a molecular weight of 523.63 g/mol, XLogP of 1.98, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2,2,6,6-tetramethyl-N-(oxolan-3-ylmethyl)-N-(pyridin-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 171700562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).