2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide

C27H38N4O9 — CID 171671587

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
SMILESCCCn1nc(CC(=O)N(C)CCN2CCCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H30N4O2.C6H8O7/c1-3-11-25-21(27)18-10-6-5-9-17(18)19(22-25)16-20(26)23(2)14-15-24-12-7-4-8-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFOXWZLJODAAWIA-UHFFFAOYSA-N
MW562.62 g/mol
LogP1.04
Rot. Bonds12

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide

2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 171671587) has the molecular formula C27H38N4O9 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID171671587
Molecular FormulaC27H38N4O9
Molecular Weight562.62 g/mol
Exact Mass562.26
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
SMILESCCCn1nc(CC(=O)N(C)CCN2CCCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H30N4O2.C6H8O7/c1-3-11-25-21(27)18-10-6-5-9-17(18)19(22-25)16-20(26)23(2)14-15-24-12-7-4-8-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFOXWZLJODAAWIA-UHFFFAOYSA-N
XLogP1.04
TPSA190.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide (CID 171671587) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide is CCCn1nc(CC(=O)N(C)CCN2CCCCC2)c2ccccc2c1=O.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-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is FOXWZLJODAAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.C6H8O7/c1-3-11-25-21(27)18-10-6-5-9-17(18)19(22-25)16-20(26)23(2)14-15-24-12-7-4-8-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10H,3-4,7-8,11-16H2,1-2H3;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-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 562.62 g/mol, XLogP of 1.04, 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-2-(4-oxo-3-propylphthalazin-1-yl)-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 171671587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).