2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H36N4O9 — CID 171671668

IUPAC2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC(CN1CCCC1)NC(=O)Cc1nn(CC)c(=O)c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28N4O2.C6H8O7/c1-3-15(14-23-11-7-8-12-23)21-19(25)13-18-16-9-5-6-10-17(16)20(26)24(4-2)22-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCTXYNFSIIHOCQE-UHFFFAOYSA-N
MW548.59 g/mol
LogP0.70
Rot. Bonds12

About 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671668) has the molecular formula C26H36N4O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671668
Molecular FormulaC26H36N4O9
Molecular Weight548.59 g/mol
Exact Mass548.25
IUPAC Name2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC(CN1CCCC1)NC(=O)Cc1nn(CC)c(=O)c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H28N4O2.C6H8O7/c1-3-15(14-23-11-7-8-12-23)21-19(25)13-18-16-9-5-6-10-17(16)20(26)24(4-2)22-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCTXYNFSIIHOCQE-UHFFFAOYSA-N
XLogP0.70
TPSA199.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671668) is 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCC(CN1CCCC1)NC(=O)Cc1nn(CC)c(=O)c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CTXYNFSIIHOCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C6H8O7/c1-3-15(14-23-11-7-8-12-23)21-19(25)13-18-16-9-5-6-10-17(16)20(26)24(4-2)22-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,21,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 0.70, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).