[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C22H25N3O4 — CID 8785177

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25N3O4/c1-12(19(26)23-22-9-13-6-14(10-22)8-15(7-13)11-22)29-21(28)18-16-4-2-3-5-17(16)20(27)25-24-18/h2-5,12-15H,6-11H2,1H3,(H,23,26)(H,25,27)/t12-,13?,14?,15?,22?/m1/s1
InChIKeyIIZGDUGVZHWTKK-HCVBEMKVSA-N
MW395.46 g/mol
LogP2.55
Rot. Bonds4

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785177) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785177
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25N3O4/c1-12(19(26)23-22-9-13-6-14(10-22)8-15(7-13)11-22)29-21(28)18-16-4-2-3-5-17(16)20(27)25-24-18/h2-5,12-15H,6-11H2,1H3,(H,23,26)(H,25,27)/t12-,13?,14?,15?,22?/m1/s1
InChIKeyIIZGDUGVZHWTKK-HCVBEMKVSA-N
XLogP2.55
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 42889391
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789544
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968492
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024100
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785197

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785177) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is IIZGDUGVZHWTKK-HCVBEMKVSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-12(19(26)23-22-9-13-6-14(10-22)8-15(7-13)11-22)29-21(28)18-16-4-2-3-5-17(16)20(27)25-24-18/h2-5,12-15H,6-11H2,1H3,(H,23,26)(H,25,27)/t12-,13?,14?,15?,22?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).