[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C21H25N3O4 — CID 7789738

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H25N3O4/c1-14(20(26)22-12-11-15-7-3-2-4-8-15)28-19(25)13-18-16-9-5-6-10-17(16)21(27)24-23-18/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyJQYLGEMZJNKWOD-AWEZNQCLSA-N
MW383.45 g/mol
LogP2.40
Rot. Bonds7

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789738) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789738
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H25N3O4/c1-14(20(26)22-12-11-15-7-3-2-4-8-15)28-19(25)13-18-16-9-5-6-10-17(16)21(27)24-23-18/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyJQYLGEMZJNKWOD-AWEZNQCLSA-N
XLogP2.40
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 131907820
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785139
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519899
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(1H-indol-3-yl)butanoate
CID 7958610
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995147
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766371
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500531
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42901532
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926538

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789738) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-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)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is JQYLGEMZJNKWOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(20(26)22-12-11-15-7-3-2-4-8-15)28-19(25)13-18-16-9-5-6-10-17(16)21(27)24-23-18/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,22,26)(H,24,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 383.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).