3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

C19H17N3O5 — CID 16611108

IUPAC3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C19H17N3O5/c1-11(17(23)20-12-7-9-13(27-2)10-8-12)22-18(24)15-6-4-3-5-14(15)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)
InChIKeyBRMFSQBDLVFHBE-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.30
Rot. Bonds5

About 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611108) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611108
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C19H17N3O5/c1-11(17(23)20-12-7-9-13(27-2)10-8-12)22-18(24)15-6-4-3-5-14(15)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)
InChIKeyBRMFSQBDLVFHBE-UHFFFAOYSA-N
XLogP2.30
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide
CID 25465268
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16556553
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539249
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16611108) is 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is COc1ccc(NC(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is BRMFSQBDLVFHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11(17(23)20-12-7-9-13(27-2)10-8-12)22-18(24)15-6-4-3-5-14(15)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26).
What are the key properties of 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 367.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).