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

C23H25N3O4 — CID 7352355

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O4/c1-5-14(2)16-10-8-9-13-19(16)24-21(27)15(3)30-23(29)20-17-11-6-7-12-18(17)22(28)26(4)25-20/h6-15H,5H2,1-4H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyNVBPJQDKBNTEHJ-GJZGRUSLSA-N
MW407.47 g/mol
LogP3.63
Rot. Bonds6

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

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7352355) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7352355
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O4/c1-5-14(2)16-10-8-9-13-19(16)24-21(27)15(3)30-23(29)20-17-11-6-7-12-18(17)22(28)26(4)25-20/h6-15H,5H2,1-4H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyNVBPJQDKBNTEHJ-GJZGRUSLSA-N
XLogP3.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
N-[2-[(2R)-butan-2-yl]phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 2670711
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
N-(2-butan-2-ylphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 16604825
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 8945814

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7352355) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is NVBPJQDKBNTEHJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-14(2)16-10-8-9-13-19(16)24-21(27)15(3)30-23(29)20-17-11-6-7-12-18(17)22(28)26(4)25-20/h6-15H,5H2,1-4H3,(H,24,27)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7352355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).