[1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

C24H28N2O5 — CID 167869880

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCC(OC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N2O5/c1-14(21(28)24-11-15-8-16(12-24)10-17(9-15)13-24)31-20(27)6-7-26-23(30)19-5-3-2-4-18(19)22(29)25-26/h2-5,14-17H,6-13H2,1H3,(H,25,29)
InChIKeyHWLAMBFXCRTVMM-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.80
Rot. Bonds6

About [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

[1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 167869880) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID167869880
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCC(OC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N2O5/c1-14(21(28)24-11-15-8-16(12-24)10-17(9-15)13-24)31-20(27)6-7-26-23(30)19-5-3-2-4-18(19)22(29)25-26/h2-5,14-17H,6-13H2,1H3,(H,25,29)
InChIKeyHWLAMBFXCRTVMM-UHFFFAOYSA-N
XLogP2.80
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 18206295
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
methyl 4-(1,4-dioxo-3H-phthalazin-2-yl)butanoate
CID 43378338
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225978
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55419563
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 39210877

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 167869880) is [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is CC(OC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is HWLAMBFXCRTVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14(21(28)24-11-15-8-16(12-24)10-17(9-15)13-24)31-20(27)6-7-26-23(30)19-5-3-2-4-18(19)22(29)25-26/h2-5,14-17H,6-13H2,1H3,(H,25,29).
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 424.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 167869880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).