N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H39N5O9 — CID 171671638

About N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671638) has the molecular formula C27H39N5O9 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671638
• Molecular Formula: C27H39N5O9
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.27
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(C)CCN(C(=O)Cc1nn(C)c(=O)c2ccccc12)C1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H31N5O2.C6H8O7/c1-23(2)13-14-26(16-9-11-24(3)12-10-16)20(27)15-19-17-7-5-6-8-18(17)21(28)25(4)22-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,16H,9-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: VJEGOCMFQDUOJB-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 193.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671638) is N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCN(C(=O)Cc1nn(C)c(=O)c2ccccc12)C1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is VJEGOCMFQDUOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.C6H8O7/c1-23(2)13-14-26(16-9-11-24(3)12-10-16)20(27)15-19-17-7-5-6-8-18(17)21(28)25(4)22-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,16H,9-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 577.64 g/mol, XLogP of -0.29, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).