[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C24H26N2O5 — CID 8577130

IUPAC[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O5/c27-21(25-13-10-18(11-14-25)17-6-2-1-3-7-17)16-31-22(28)12-15-26-23(29)19-8-4-5-9-20(19)24(26)30/h1-7,10,19-20H,8-9,11-16H2/t19-,20-/m1/s1
InChIKeyOHPLCEHDVBABIE-WOJBJXKFSA-N
MW422.48 g/mol
LogP2.19
Rot. Bonds6

About [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8577130) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8577130
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O5/c27-21(25-13-10-18(11-14-25)17-6-2-1-3-7-17)16-31-22(28)12-15-26-23(29)19-8-4-5-9-20(19)24(26)30/h1-7,10,19-20H,8-9,11-16H2/t19-,20-/m1/s1
InChIKeyOHPLCEHDVBABIE-WOJBJXKFSA-N
XLogP2.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.19
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-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577023
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578167
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-phenoxyacetate
CID 9018269
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
4-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23994369
(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51511306
2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16606859
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635561
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 40966943
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
CID 9203305
2-[4-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46561977
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8577130) is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCC(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is OHPLCEHDVBABIE-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H26N2O5/c27-21(25-13-10-18(11-14-25)17-6-2-1-3-7-17)16-31-22(28)12-15-26-23(29)19-8-4-5-9-20(19)24(26)30/h1-7,10,19-20H,8-9,11-16H2/t19-,20-/m1/s1.
What are the key properties of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 422.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8577130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).