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

C29H40N4O9 — CID 171671588

IUPAC2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1nc(CC(=O)N2CCCCC2CN2CCCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O2.C6H8O7/c1-2-27-23(29)20-12-5-4-11-19(20)21(24-27)16-22(28)26-15-9-6-10-18(26)17-25-13-7-3-8-14-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11-12,18H,2-3,6-10,13-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMYUOZMQLFSTJRJ-UHFFFAOYSA-N
MW588.66 g/mol
LogP1.58
Rot. Bonds10

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

2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671588) has the molecular formula C29H40N4O9 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671588
Molecular FormulaC29H40N4O9
Molecular Weight588.66 g/mol
Exact Mass588.28
IUPAC Name2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1nc(CC(=O)N2CCCCC2CN2CCCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O2.C6H8O7/c1-2-27-23(29)20-12-5-4-11-19(20)21(24-27)16-22(28)26-15-9-6-10-18(26)17-25-13-7-3-8-14-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11-12,18H,2-3,6-10,13-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMYUOZMQLFSTJRJ-UHFFFAOYSA-N
XLogP1.58
TPSA190.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671588) is 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CCn1nc(CC(=O)N2CCCCC2CN2CCCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MYUOZMQLFSTJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.C6H8O7/c1-2-27-23(29)20-12-5-4-11-19(20)21(24-27)16-22(28)26-15-9-6-10-18(26)17-25-13-7-3-8-14-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,11-12,18H,2-3,6-10,13-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 588.66 g/mol, XLogP of 1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).