2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H28N2O4 — CID 3374182

IUPAC2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H28N2O4/c1-14-12-23(2,3)25(19-10-9-15(29-4)11-18(14)19)20(26)13-24-21(27)16-7-5-6-8-17(16)22(24)28/h9-12,16-17H,5-8,13H2,1-4H3
InChIKeyDUMUHGRPMMRBIU-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.40
Rot. Bonds3

About 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3374182) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3374182
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H28N2O4/c1-14-12-23(2,3)25(19-10-9-15(29-4)11-18(14)19)20(26)13-24-21(27)16-7-5-6-8-17(16)22(24)28/h9-12,16-17H,5-8,13H2,1-4H3
InChIKeyDUMUHGRPMMRBIU-UHFFFAOYSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3374182) is 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DUMUHGRPMMRBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-12-23(2,3)25(19-10-9-15(29-4)11-18(14)19)20(26)13-24-21(27)16-7-5-6-8-17(16)22(24)28/h9-12,16-17H,5-8,13H2,1-4H3.
What are the key properties of 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 396.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3374182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).