[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C22H24N2O5 — CID 7572084

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H24N2O5/c1-14(24-20(26)16-9-3-4-10-17(16)21(24)27)22(28)29-13-19(25)23-12-6-8-15-7-2-5-11-18(15)23/h2-5,7,11,14,16-17H,6,8-10,12-13H2,1H3/t14-,16-,17+/m0/s1
InChIKeyIHXOBCYRIKWTCN-BHYGNILZSA-N
MW396.44 g/mol
LogP1.85
Rot. Bonds4

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7572084) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7572084
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H24N2O5/c1-14(24-20(26)16-9-3-4-10-17(16)21(24)27)22(28)29-13-19(25)23-12-6-8-15-7-2-5-11-18(15)23/h2-5,7,11,14,16-17H,6,8-10,12-13H2,1H3/t14-,16-,17+/m0/s1
InChIKeyIHXOBCYRIKWTCN-BHYGNILZSA-N
XLogP1.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375278
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42992673
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17424794
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867443
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754876
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887079
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
CID 60541629
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240
2-[(2-methylpropan-2-yl)oxy]-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 112605474

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7572084) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is IHXOBCYRIKWTCN-BHYGNILZSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(24-20(26)16-9-3-4-10-17(16)21(24)27)22(28)29-13-19(25)23-12-6-8-15-7-2-5-11-18(15)23/h2-5,7,11,14,16-17H,6,8-10,12-13H2,1H3/t14-,16-,17+/m0/s1.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 396.44 g/mol, XLogP of 1.85, 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-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).