[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

C25H19N3O6 — CID 42969238

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O6/c1-15(23(29)26-16-11-12-20-21(13-16)33-14-32-20)34-25(31)22-18-9-5-6-10-19(18)24(30)28(27-22)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,26,29)
InChIKeyRFDMBQBYHXGMQK-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.30
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 42969238) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID42969238
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O6/c1-15(23(29)26-16-11-12-20-21(13-16)33-14-32-20)34-25(31)22-18-9-5-6-10-19(18)24(30)28(27-22)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,26,29)
InChIKeyRFDMBQBYHXGMQK-UHFFFAOYSA-N
XLogP3.30
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46618255
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372567
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 17477566
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3951152
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
CID 5207104
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2484474
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46811615
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588534
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42972197
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553397
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 42969238) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is CC(OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is RFDMBQBYHXGMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6/c1-15(23(29)26-16-11-12-20-21(13-16)33-14-32-20)34-25(31)22-18-9-5-6-10-19(18)24(30)28(27-22)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,26,29).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 42969238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).