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

C23H22N2O4 — CID 3707084

IUPACN-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1
InChIInChI=1S/C23H22N2O4/c1-14-6-11-19-20(12-14)23(28)25(22(19)27)17-9-7-15(8-10-17)21(26)24-16-4-3-5-18(13-16)29-2/h3-10,13,19-20H,11-12H2,1-2H3,(H,24,26)
InChIKeyLTTABOIVTMEXPW-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.79
Rot. Bonds4

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

N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 3707084) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID3707084
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1
InChIInChI=1S/C23H22N2O4/c1-14-6-11-19-20(12-14)23(28)25(22(19)27)17-9-7-15(8-10-17)21(26)24-16-4-3-5-18(13-16)29-2/h3-10,13,19-20H,11-12H2,1-2H3,(H,24,26)
InChIKeyLTTABOIVTMEXPW-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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 3707084) is N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is COc1cccc(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is LTTABOIVTMEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14-6-11-19-20(12-14)23(28)25(22(19)27)17-9-7-15(8-10-17)21(26)24-16-4-3-5-18(13-16)29-2/h3-10,13,19-20H,11-12H2,1-2H3,(H,24,26).
What are the key properties of N-(3-methoxyphenyl)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
N-(3-methoxyphenyl)-4-(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)-4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 3707084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).