3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C26H22N4O5 — CID 16539223

IUPAC3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O5/c1-16-10-12-17(13-11-16)14-27-24(32)20-8-4-5-9-21(20)28-22(31)15-30-25(33)19-7-3-2-6-18(19)23(29-30)26(34)35/h2-13H,14-15H2,1H3,(H,27,32)(H,28,31)(H,34,35)
InChIKeyVMSGZZJGDBDBPV-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.97
Rot. Bonds7

About 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539223) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539223
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O5/c1-16-10-12-17(13-11-16)14-27-24(32)20-8-4-5-9-21(20)28-22(31)15-30-25(33)19-7-3-2-6-18(19)23(29-30)26(34)35/h2-13H,14-15H2,1H3,(H,27,32)(H,28,31)(H,34,35)
InChIKeyVMSGZZJGDBDBPV-UHFFFAOYSA-N
XLogP2.97
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55466633
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 7998622
2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55327722
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
N-(2-acetylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36526843
3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4041751
N-[(4-methylphenyl)methyl]-2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 55362722
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16539223) is 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is VMSGZZJGDBDBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-16-10-12-17(13-11-16)14-27-24(32)20-8-4-5-9-21(20)28-22(31)15-30-25(33)19-7-3-2-6-18(19)23(29-30)26(34)35/h2-13H,14-15H2,1H3,(H,27,32)(H,28,31)(H,34,35).
What are the key properties of 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 470.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).