[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C21H21N3O4 — CID 8024203

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-11-9-12(2)17(13(3)10-11)22-19(25)14(4)28-21(27)18-15-7-5-6-8-16(15)20(26)24-23-18/h5-10,14H,1-4H3,(H,22,25)(H,24,26)/t14-/m1/s1
InChIKeyPGWYUSMIXODRLP-CQSZACIVSA-N
MW379.42 g/mol
LogP3.03
Rot. Bonds4

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8024203) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8024203
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C21H21N3O4/c1-11-9-12(2)17(13(3)10-11)22-19(25)14(4)28-21(27)18-15-7-5-6-8-16(15)20(26)24-23-18/h5-10,14H,1-4H3,(H,22,25)(H,24,26)/t14-/m1/s1
InChIKeyPGWYUSMIXODRLP-CQSZACIVSA-N
XLogP3.03
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024100
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540458
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 42889391
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55417837
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785236
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785177
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8024203) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is PGWYUSMIXODRLP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-11-9-12(2)17(13(3)10-11)22-19(25)14(4)28-21(27)18-15-7-5-6-8-16(15)20(26)24-23-18/h5-10,14H,1-4H3,(H,22,25)(H,24,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8024203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).