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

C28H38N4O9 — CID 171671586

IUPAC2-ethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1nc(CC(=O)N2CCCCC2CN2CCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O2.C6H8O7/c1-2-26-22(28)19-11-4-3-10-18(19)20(23-26)15-21(27)25-14-6-5-9-17(25)16-24-12-7-8-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,10-11,17H,2,5-9,12-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXRCCTDJXIQNXKX-UHFFFAOYSA-N
MW574.63 g/mol
LogP1.19
Rot. Bonds10

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

2-ethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671586) has the molecular formula C28H38N4O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-ethyl-4-[2-oxo-2-[2-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671586
Molecular FormulaC28H38N4O9
Molecular Weight574.63 g/mol
Exact Mass574.26
IUPAC Name2-ethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1nc(CC(=O)N2CCCCC2CN2CCCC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O2.C6H8O7/c1-2-26-22(28)19-11-4-3-10-18(19)20(23-26)15-21(27)25-14-6-5-9-17(25)16-24-12-7-8-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,10-11,17H,2,5-9,12-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXRCCTDJXIQNXKX-UHFFFAOYSA-N
XLogP1.19
TPSA190.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 51.19
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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671586) is 2-ethyl-4-[2-oxo-2-[2-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CCn1nc(CC(=O)N2CCCCC2CN2CCCC2)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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XRCCTDJXIQNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.C6H8O7/c1-2-26-22(28)19-11-4-3-10-18(19)20(23-26)15-21(27)25-14-6-5-9-17(25)16-24-12-7-8-13-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,10-11,17H,2,5-9,12-16H2,1H3;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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-ethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 574.63 g/mol, XLogP of 1.19, 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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]phthalazin-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).