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

C26H37N5O9 — CID 171671635

IUPACN-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCN(C(=O)Cc1n[nH]c(=O)c2ccccc12)C1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H29N5O2.C6H8O7/c1-23(2)12-13-25(15-8-10-24(3)11-9-15)19(26)14-18-16-6-4-5-7-17(16)20(27)22-21-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,15H,8-14H2,1-3H3,(H,22,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPKVFZYKOAZYKTQ-UHFFFAOYSA-N
MW563.61 g/mol
LogP-0.30
Rot. Bonds11

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

N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671635) has the molecular formula C26H37N5O9 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671635
Molecular FormulaC26H37N5O9
Molecular Weight563.61 g/mol
Exact Mass563.26
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)CCN(C(=O)Cc1n[nH]c(=O)c2ccccc12)C1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H29N5O2.C6H8O7/c1-23(2)12-13-25(15-8-10-24(3)11-9-15)19(26)14-18-16-6-4-5-7-17(16)20(27)22-21-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,15H,8-14H2,1-3H3,(H,22,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPKVFZYKOAZYKTQ-UHFFFAOYSA-N
XLogP-0.30
TPSA204.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671635) is N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)CCN(C(=O)Cc1n[nH]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]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PKVFZYKOAZYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.C6H8O7/c1-23(2)12-13-25(15-8-10-24(3)11-9-15)19(26)14-18-16-6-4-5-7-17(16)20(27)22-21-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,15H,8-14H2,1-3H3,(H,22,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 563.61 g/mol, XLogP of -0.30, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).