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

C30H42N4O9 — CID 171671590

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one
SMILESCCCn1nc(CC(=O)N2CCCCC2CN2CCCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H34N4O2.C6H8O7/c1-2-13-28-24(30)21-12-5-4-11-20(21)22(25-28)17-23(29)27-16-9-6-10-19(27)18-26-14-7-3-8-15-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11-12,19H,2-3,6-10,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWWPOIFVRLVGJFI-UHFFFAOYSA-N
MW602.69 g/mol
LogP1.97
Rot. Bonds11

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

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one (PubChem CID 171671590) has the molecular formula C30H42N4O9 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one
PubChem CID171671590
Molecular FormulaC30H42N4O9
Molecular Weight602.69 g/mol
Exact Mass602.30
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one
SMILESCCCn1nc(CC(=O)N2CCCCC2CN2CCCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H34N4O2.C6H8O7/c1-2-13-28-24(30)21-12-5-4-11-20(21)22(25-28)17-23(29)27-16-9-6-10-19(27)18-26-14-7-3-8-15-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11-12,19H,2-3,6-10,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWWPOIFVRLVGJFI-UHFFFAOYSA-N
XLogP1.97
TPSA190.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one (CID 171671590) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one is CCCn1nc(CC(=O)N2CCCCC2CN2CCCCC2)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;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one?
The InChIKey is WWPOIFVRLVGJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.C6H8O7/c1-2-13-28-24(30)21-12-5-4-11-20(21)22(25-28)17-23(29)27-16-9-6-10-19(27)18-26-14-7-3-8-15-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11-12,19H,2-3,6-10,13-18H2,1H3;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;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one has a molecular weight of 602.69 g/mol, XLogP of 1.97, 11 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;4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]-2-propylphthalazin-1-one is sourced from PubChem (CID 171671590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).