[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

C22H21N3O4 — CID 7184728

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C22H21N3O4/c1-15(20(26)24-13-7-8-14-24)29-22(28)19-17-11-5-6-12-18(17)21(27)25(23-19)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3/t15-/m0/s1
InChIKeyCCLFQVLDRNBRDC-HNNXBMFYSA-N
MW391.43 g/mol
LogP2.55
Rot. Bonds4

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 7184728) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID7184728
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C22H21N3O4/c1-15(20(26)24-13-7-8-14-24)29-22(28)19-17-11-5-6-12-18(17)21(27)25(23-19)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3/t15-/m0/s1
InChIKeyCCLFQVLDRNBRDC-HNNXBMFYSA-N
XLogP2.55
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 26009162
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3951152
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18079053
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 41001120
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46618255
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502494
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42969238
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 7184728) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is C[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is CCLFQVLDRNBRDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15(20(26)24-13-7-8-14-24)29-22(28)19-17-11-5-6-12-18(17)21(27)25(23-19)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 7184728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).