[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C18H20N4O4 — CID 8958946

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C18H20N4O4/c1-12(17(24)21(2)10-6-9-19)26-16(23)11-15-13-7-4-5-8-14(13)18(25)22(3)20-15/h4-5,7-8,12H,6,10-11H2,1-3H3/t12-/m0/s1
InChIKeyGYJJLJSTCPNQAZ-LBPRGKRZSA-N
MW356.38 g/mol
LogP0.78
Rot. Bonds6

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 8958946) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID8958946
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C18H20N4O4/c1-12(17(24)21(2)10-6-9-19)26-16(23)11-15-13-7-4-5-8-14(13)18(25)22(3)20-15/h4-5,7-8,12H,6,10-11H2,1-3H3/t12-/m0/s1
InChIKeyGYJJLJSTCPNQAZ-LBPRGKRZSA-N
XLogP0.78
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate with MolForge

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Related Compounds

[1-(dibenzylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375576
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958909
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958934
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55481547
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 45353491
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368942
[1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 166203140
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741056
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8945152
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 43030034
N-methoxy-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 47113059
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375735

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 8958946) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is C[C@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is GYJJLJSTCPNQAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-12(17(24)21(2)10-6-9-19)26-16(23)11-15-13-7-4-5-8-14(13)18(25)22(3)20-15/h4-5,7-8,12H,6,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 356.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 8958946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).