[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C23H27N3O4 — CID 7789748

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O4/c1-13(21(28)24-23-10-14-6-15(11-23)8-16(7-14)12-23)30-20(27)9-19-17-4-2-3-5-18(17)22(29)26-25-19/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,26,29)/t13-,14?,15?,16?,23?/m1/s1
InChIKeyQXCNLHKWXGPMSO-TWLOVUBOSA-N
MW409.49 g/mol
LogP2.48
Rot. Bonds5

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

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789748) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789748
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O4/c1-13(21(28)24-23-10-14-6-15(11-23)8-16(7-14)12-23)30-20(27)9-19-17-4-2-3-5-18(17)22(29)26-25-19/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,26,29)/t13-,14?,15?,16?,23?/m1/s1
InChIKeyQXCNLHKWXGPMSO-TWLOVUBOSA-N
XLogP2.48
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785177
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251419
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519899
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789753
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789738
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41350999
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41350998
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 40609430

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789748) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is QXCNLHKWXGPMSO-TWLOVUBOSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-13(21(28)24-23-10-14-6-15(11-23)8-16(7-14)12-23)30-20(27)9-19-17-4-2-3-5-18(17)22(29)26-25-19/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,26,29)/t13-,14?,15?,16?,23?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 409.49 g/mol, XLogP of 2.48, 5 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] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).