[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H19N3O5 — CID 2087488

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O5/c1-12(18(24)21-15-10-6-7-11-16(15)27-3)28-20(26)17-13-8-4-5-9-14(13)19(25)23(2)22-17/h4-12H,1-3H3,(H,21,24)/t12-/m0/s1
InChIKeyCVYBYENZGCVPQO-LBPRGKRZSA-N
MW381.39 g/mol
LogP2.13
Rot. Bonds5

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2087488) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2087488
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O5/c1-12(18(24)21-15-10-6-7-11-16(15)27-3)28-20(26)17-13-8-4-5-9-14(13)19(25)23(2)22-17/h4-12H,1-3H3,(H,21,24)/t12-/m0/s1
InChIKeyCVYBYENZGCVPQO-LBPRGKRZSA-N
XLogP2.13
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352355
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 8945814
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675154
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4006231
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2087488) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is CVYBYENZGCVPQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12(18(24)21-15-10-6-7-11-16(15)27-3)28-20(26)17-13-8-4-5-9-14(13)19(25)23(2)22-17/h4-12H,1-3H3,(H,21,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2087488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).