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

C26H34N4O9 — CID 171671585

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCCC1CN1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H26N4O2.C6H8O7/c25-19(13-18-16-8-1-2-9-17(16)20(26)22-21-18)24-12-4-3-7-15(24)14-23-10-5-6-11-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,8-9,15H,3-7,10-14H2,(H,22,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJDXMYKNRCJDERL-UHFFFAOYSA-N
MW546.58 g/mol
LogP0.69
Rot. Bonds9

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

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one (PubChem CID 171671585) has the molecular formula C26H34N4O9 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one
PubChem CID171671585
Molecular FormulaC26H34N4O9
Molecular Weight546.58 g/mol
Exact Mass546.23
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCCC1CN1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H26N4O2.C6H8O7/c25-19(13-18-16-8-1-2-9-17(16)20(26)22-21-18)24-12-4-3-7-15(24)14-23-10-5-6-11-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,8-9,15H,3-7,10-14H2,(H,22,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJDXMYKNRCJDERL-UHFFFAOYSA-N
XLogP0.69
TPSA201.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one (CID 171671585) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one is O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCCC1CN1CCCC1.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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
The InChIKey is JDXMYKNRCJDERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C6H8O7/c25-19(13-18-16-8-1-2-9-17(16)20(26)22-21-18)24-12-4-3-7-15(24)14-23-10-5-6-11-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,8-9,15H,3-7,10-14H2,(H,22,26);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-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one has a molecular weight of 546.58 g/mol, XLogP of 0.69, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 171671585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).