2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one

C27H36N4O9 — CID 171671594

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one
SMILESCn1nc(CC(=O)N2CCCCC2CN2CCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H28N4O2.C6H8O7/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,9-10,16H,4-8,11-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIEGLTSMRASTQPX-UHFFFAOYSA-N
MW560.60 g/mol
LogP0.70
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one

2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one (PubChem CID 171671594) has the molecular formula C27H36N4O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one
PubChem CID171671594
Molecular FormulaC27H36N4O9
Molecular Weight560.60 g/mol
Exact Mass560.25
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one
SMILESCn1nc(CC(=O)N2CCCCC2CN2CCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H28N4O2.C6H8O7/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,9-10,16H,4-8,11-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIEGLTSMRASTQPX-UHFFFAOYSA-N
XLogP0.70
TPSA190.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one 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;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one (CID 171671594) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one is Cn1nc(CC(=O)N2CCCCC2CN2CCCC2)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;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one?
The InChIKey is IEGLTSMRASTQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C6H8O7/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,9-10,16H,4-8,11-15H2,1H3;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;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one has a molecular weight of 560.60 g/mol, XLogP of 0.70, 9 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;2-methyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 171671594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).