2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine

C26H27N3O9 — CID 155823058

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1cccc(CN(C)Cc2nnc(-c3ccccc3)o2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H19N3O2.C6H8O7/c1-3-12-24-18-11-7-8-16(13-18)14-23(2)15-19-21-22-20(25-19)17-9-5-4-6-10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,4-11,13H,12,14-15H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRETBFAVQXSKHTE-UHFFFAOYSA-N
MW525.51 g/mol
LogP2.13
Rot. Bonds12

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine (PubChem CID 155823058) has the molecular formula C26H27N3O9 and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine
PubChem CID155823058
Molecular FormulaC26H27N3O9
Molecular Weight525.51 g/mol
Exact Mass525.17
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1cccc(CN(C)Cc2nnc(-c3ccccc3)o2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H19N3O2.C6H8O7/c1-3-12-24-18-11-7-8-16(13-18)14-23(2)15-19-21-22-20(25-19)17-9-5-4-6-10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,4-11,13H,12,14-15H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRETBFAVQXSKHTE-UHFFFAOYSA-N
XLogP2.13
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylthiophen-2-yl)methanamine
CID 171670387
2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone
CID 26349511
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 79284633
1-[3-(difluoromethoxy)phenyl]-N-methyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]methanamine
CID 47551172
N-methyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylmethanamine;hydrochloride
CID 171326059
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60589437
N,N-dimethyl-2-[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
CID 34161725
N-methyl-2-(3-methylphenoxy)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 78827666
N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyridin-3-ylethanamine
CID 171907211
N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 155823051
N,N-dimethyl-3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]methyl]benzamide
CID 46401361
[3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70555141

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine (CID 155823058) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine is C#CCOc1cccc(CN(C)Cc2nnc(-c3ccccc3)o2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine?
The InChIKey is RETBFAVQXSKHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.C6H8O7/c1-3-12-24-18-11-7-8-16(13-18)14-23(2)15-19-21-22-20(25-19)17-9-5-4-6-10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,4-11,13H,12,14-15H2,2H3;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;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine has a molecular weight of 525.51 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine is sourced from PubChem (CID 155823058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).