2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H28N2O3 — CID 42992673

IUPAC2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCCc2ccccc21)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H28N2O3/c1-15(2)14-20(25-21(26)17-10-4-5-11-18(17)22(25)27)23(28)24-13-7-9-16-8-3-6-12-19(16)24/h3-6,8,12,15,17-18,20H,7,9-11,13-14H2,1-2H3
InChIKeyLLYSCZZPPKWLGK-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.33
Rot. Bonds4

About 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 42992673) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID42992673
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCCc2ccccc21)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H28N2O3/c1-15(2)14-20(25-21(26)17-10-4-5-11-18(17)22(25)27)23(28)24-13-7-9-16-8-3-6-12-19(16)24/h3-6,8,12,15,17-18,20H,7,9-11,13-14H2,1-2H3
InChIKeyLLYSCZZPPKWLGK-UHFFFAOYSA-N
XLogP3.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 2394867
[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
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17424794
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-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 78802541
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24565260
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]-3,4-dihydro-2H-quinolin-5-yl]acetamide
CID 47060032
2-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 55441933
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161
2-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46570587
(3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99130099

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 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) is 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)CC(C(=O)N1CCCc2ccccc21)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LLYSCZZPPKWLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)14-20(25-21(26)17-10-4-5-11-18(17)22(25)27)23(28)24-13-7-9-16-8-3-6-12-19(16)24/h3-6,8,12,15,17-18,20H,7,9-11,13-14H2,1-2H3.
What are the key properties of 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 380.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 42992673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).