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

C23H28N2O4 — CID 2913780

IUPAC2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)C=C2C
InChIInChI=1S/C23H28N2O4/c1-14-12-23(2,3)25(19-11-15(29-4)9-10-16(14)19)20(26)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h9-12,17-18H,5-8,13H2,1-4H3
InChIKeyBNGSXUQZYVRGAH-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.40
Rot. Bonds3

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

2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2913780) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2913780
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)C=C2C
InChIInChI=1S/C23H28N2O4/c1-14-12-23(2,3)25(19-11-15(29-4)9-10-16(14)19)20(26)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h9-12,17-18H,5-8,13H2,1-4H3
InChIKeyBNGSXUQZYVRGAH-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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Related Compounds

2-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 164628184
3-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11545363
1-(2-Dimethylamino-ethyl)-6-methoxy-4-(4-methoxy-phenyl)-3-methyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 15128706
3-Ethyl-3-{4-[4-(3-methoxyphenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854369
1-(6-methoxy-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 90254453
3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-(3-methoxyphenyl)-2,5-pyrrolidinedione
CID 3695414
1-[3-(4-Methoxyphenyl)propanoyl]indoline
CID 898384
3-(2,3-dihydro-1H-indol-1-yl)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2931733
6-[(10aS)-1,3-dioxo-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-2(3H)-yl]-N-(3-methoxyphenyl)hexanamide
CID 7692493
2-[4-(4-Methoxy-benzyl)-piperazin-1-yl]-1-((R)-2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 9129986
2-[4-(4-Methoxy-benzyl)-piperazin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335800
2-[1-(4-Methoxy-benzyl)-piperidin-4-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44336075

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-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-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2913780) is 2-[2-(7-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-(7-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-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc2c(c1)N(C(=O)CN1C(=O)C3CCCCC3C1=O)C(C)(C)C=C2C.
What is the InChIKey of 2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BNGSXUQZYVRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-12-23(2,3)25(19-11-15(29-4)9-10-16(14)19)20(26)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h9-12,17-18H,5-8,13H2,1-4H3.
What are the key properties of 2-[2-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-(7-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-(7-methoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2913780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).