N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H36N4O8 — CID 171670212

IUPACN-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cc(C)c(-n2cccn2)c(CN(Cc2ccccn2)CC2CCCO2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H28N4O.C6H8O7/c1-18-13-19(2)23(27-11-6-10-25-27)20(14-18)15-26(17-22-8-5-12-28-22)16-21-7-3-4-9-24-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-7,9-11,13-14,22H,5,8,12,15-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZJNIJSDFZYCHKY-UHFFFAOYSA-N
MW568.63 g/mol
LogP2.82
Rot. Bonds12

About N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670212) has the molecular formula C29H36N4O8 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670212
Molecular FormulaC29H36N4O8
Molecular Weight568.63 g/mol
Exact Mass568.25
IUPAC NameN-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cc(C)c(-n2cccn2)c(CN(Cc2ccccn2)CC2CCCO2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H28N4O.C6H8O7/c1-18-13-19(2)23(27-11-6-10-25-27)20(14-18)15-26(17-22-8-5-12-28-22)16-21-7-3-4-9-24-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-7,9-11,13-14,22H,5,8,12,15-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZJNIJSDFZYCHKY-UHFFFAOYSA-N
XLogP2.82
TPSA175.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 171700489
N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672093
N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672090
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(2-methoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
CID 171672195
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 144767444
N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
N-[(1-ethylindol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 99929466
1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
CID 135099921
N-methyl-3-[[oxolan-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 46983238
N-[[2-(4-methylphenyl)pyrimidin-5-yl]methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 92614286
3,5-dimethyl-2-[[oxolan-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-1H-pyridin-4-one
CID 135112625
N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 46953983

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670212) is N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cc(C)c(-n2cccn2)c(CN(Cc2ccccn2)CC2CCCO2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZJNIJSDFZYCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.C6H8O7/c1-18-13-19(2)23(27-11-6-10-25-27)20(14-18)15-26(17-22-8-5-12-28-22)16-21-7-3-4-9-24-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6-7,9-11,13-14,22H,5,8,12,15-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 568.63 g/mol, XLogP of 2.82, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).