3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C21H21N3O6 — CID 2365750

IUPAC3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C21H21N3O6/c1-29-16-8-7-13(11-17(16)30-2)9-10-22-18(25)12-24-20(26)15-6-4-3-5-14(15)19(23-24)21(27)28/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyNOVUGAIAXDYARH-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.47
Rot. Bonds8

About 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2365750) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2365750
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C21H21N3O6/c1-29-16-8-7-13(11-17(16)30-2)9-10-22-18(25)12-24-20(26)15-6-4-3-5-14(15)19(23-24)21(27)28/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyNOVUGAIAXDYARH-UHFFFAOYSA-N
XLogP1.47
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090734
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 46950538
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 52905386
3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9403171
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539176
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 26826362
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 51053620

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2365750) is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is COc1ccc(CCNC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is NOVUGAIAXDYARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-29-16-8-7-13(11-17(16)30-2)9-10-22-18(25)12-24-20(26)15-6-4-3-5-14(15)19(23-24)21(27)28/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,27,28).
What are the key properties of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 411.41 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2365750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).