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

C28H41N5O9 — CID 171671636

IUPACN-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1nc(CC(=O)N(CCN(C)C)C2CCN(C)CC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H33N5O2.C6H8O7/c1-5-27-22(29)19-9-7-6-8-18(19)20(23-27)16-21(28)26(15-14-24(2)3)17-10-12-25(4)13-11-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,17H,5,10-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBXXLEGCNYSTEGD-UHFFFAOYSA-N
MW591.66 g/mol
LogP0.19
Rot. Bonds12

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

N-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671636) has the molecular formula C28H41N5O9 and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671636
Molecular FormulaC28H41N5O9
Molecular Weight591.66 g/mol
Exact Mass591.29
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1nc(CC(=O)N(CCN(C)C)C2CCN(C)CC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H33N5O2.C6H8O7/c1-5-27-22(29)19-9-7-6-8-18(19)20(23-27)16-21(28)26(15-14-24(2)3)17-10-12-25(4)13-11-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,17H,5,10-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBXXLEGCNYSTEGD-UHFFFAOYSA-N
XLogP0.19
TPSA193.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(3-ethyl-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-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671636) is N-[2-(dimethylamino)ethyl]-2-(3-ethyl-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-ethyl-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-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCn1nc(CC(=O)N(CCN(C)C)C2CCN(C)CC2)c2ccccc2c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BXXLEGCNYSTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.C6H8O7/c1-5-27-22(29)19-9-7-6-8-18(19)20(23-27)16-21(28)26(15-14-24(2)3)17-10-12-25(4)13-11-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,17H,5,10-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[2-(dimethylamino)ethyl]-2-(3-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 591.66 g/mol, XLogP of 0.19, 12 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-ethyl-4-oxophthalazin-1-yl)-N-(1-methylpiperidin-4-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).