[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H20N2O5 — CID 8926753

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCC(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O5/c1-14(24-20(26)17-8-4-5-9-18(17)21(24)27)22(28)29-13-19(25)23-11-10-15-6-2-3-7-16(15)12-23/h2-9,14H,10-13H2,1H3/t14-/m1/s1
InChIKeyRQQYGPKGTLMWDP-CQSZACIVSA-N
MW392.41 g/mol
LogP1.80
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926753) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926753
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](C(=O)OCC(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O5/c1-14(24-20(26)17-8-4-5-9-18(17)21(24)27)22(28)29-13-19(25)23-11-10-15-6-2-3-7-16(15)12-23/h2-9,14H,10-13H2,1H3/t14-/m1/s1
InChIKeyRQQYGPKGTLMWDP-CQSZACIVSA-N
XLogP1.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926448
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4648818
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 40551967
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926353
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2397022
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8569951
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23798872

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926753) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](C(=O)OCC(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is RQQYGPKGTLMWDP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-14(24-20(26)17-8-4-5-9-18(17)21(24)27)22(28)29-13-19(25)23-11-10-15-6-2-3-7-16(15)12-23/h2-9,14H,10-13H2,1H3/t14-/m1/s1.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 392.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).