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

C19H17N3O5 — CID 2627387

IUPAC3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccccc1NC(=O)[C@@H](C)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H17N3O5/c1-11(17(23)20-14-9-5-6-10-15(14)27-2)22-18(24)13-8-4-3-7-12(13)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)/t11-/m1/s1
InChIKeyPBYGATUSNZTUES-LLVKDONJSA-N
MW367.36 g/mol
LogP2.30
Rot. Bonds5

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

3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2627387) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2627387
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccccc1NC(=O)[C@@H](C)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H17N3O5/c1-11(17(23)20-14-9-5-6-10-15(14)27-2)22-18(24)13-8-4-3-7-12(13)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)/t11-/m1/s1
InChIKeyPBYGATUSNZTUES-LLVKDONJSA-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-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
N-(2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514073
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194764
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539250
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 122278784

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 2627387) is 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is COc1ccccc1NC(=O)[C@@H](C)n1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is PBYGATUSNZTUES-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11(17(23)20-14-9-5-6-10-15(14)27-2)22-18(24)13-8-4-3-7-12(13)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)/t11-/m1/s1.
What are the key properties of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[(2R)-1-(2-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-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2627387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).