N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

C23H22N2O4 — CID 4248137

IUPACN-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCOc1cccc(NC(=O)c2cccc(N3C(=O)C4CC=C(C)CC4C3=O)c2)c1
InChIInChI=1S/C23H22N2O4/c1-14-9-10-19-20(11-14)23(28)25(22(19)27)17-7-3-5-15(12-17)21(26)24-16-6-4-8-18(13-16)29-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,24,26)
InChIKeyHIIUJVFBIAJBJV-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.79
Rot. Bonds4

About N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 4248137) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID4248137
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCOc1cccc(NC(=O)c2cccc(N3C(=O)C4CC=C(C)CC4C3=O)c2)c1
InChIInChI=1S/C23H22N2O4/c1-14-9-10-19-20(11-14)23(28)25(22(19)27)17-7-3-5-15(12-17)21(26)24-16-6-4-8-18(13-16)29-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,24,26)
InChIKeyHIIUJVFBIAJBJV-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 7270541
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chlorophenyl)benzamide
CID 1345359
N-(3-methoxyphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7371352
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 98168426
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 2185501
(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323187
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
CID 1217357
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 1217779
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 4248137) is N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is COc1cccc(NC(=O)c2cccc(N3C(=O)C4CC=C(C)CC4C3=O)c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is HIIUJVFBIAJBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14-9-10-19-20(11-14)23(28)25(22(19)27)17-7-3-5-15(12-17)21(26)24-16-6-4-8-18(13-16)29-2/h3-9,12-13,19-20H,10-11H2,1-2H3,(H,24,26).
What are the key properties of N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 390.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 4248137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).