5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide

C26H29N3O4 — CID 2927716

IUPAC5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)C4CCCCC4C3=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C26H29N3O4/c1-17-6-8-18(9-7-17)27-24(30)22-16-19(10-11-23(22)28-12-14-33-15-13-28)29-25(31)20-4-2-3-5-21(20)26(29)32/h6-11,16,20-21H,2-5,12-15H2,1H3,(H,27,30)
InChIKeyIELBPIQZIPCVHE-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.76
Rot. Bonds4

About 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide

5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide (PubChem CID 2927716) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide
PubChem CID2927716
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)C4CCCCC4C3=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C26H29N3O4/c1-17-6-8-18(9-7-17)27-24(30)22-16-19(10-11-23(22)28-12-14-33-15-13-28)29-25(31)20-4-2-3-5-21(20)26(29)32/h6-11,16,20-21H,2-5,12-15H2,1H3,(H,27,30)
InChIKeyIELBPIQZIPCVHE-UHFFFAOYSA-N
XLogP3.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}butanamide
CID 11338625
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}butanamide
CID 11165585
N-(2,3-dimethylphenyl)-4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide
CID 4440481
N-(4-Morpholinoanilinomethyl)phthalimide
CID 2731384
2-(2,6-dioxopiperidin-3-yl)-4-(4,7,10-trioxa-1-azaundecan-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 139441794
2-((2R)-2-hydroxy-3-((4-(3-oxomorpholin-4-yl)phenyl)amino)propyl)-1H-isoindole-1,3(2H)-dione
CID 11516758
1-Benzyl-4-(2-(4-(benzoylamino)phthalimido)ethyl)piperidine
CID 132618
N-(2-(2-(1-benzylpiperidin-4-yl)ethyl)-1,3-dioxoisoindolin-5-yl)benzamide
CID 132619
4-[3-(1,3-Dioxo-2-isoindolyl)propylamino]-2-methylisoindole-1,3-dione
CID 651812
2-{[3-methyl-5-(morpholin-4-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 803852
5-(2,5-dioxopyrrol-1-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide
CID 1080132
4-[6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-hexylamino]-2-methyl-isoindole-1,3-dione
CID 1903201

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide?
The IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide (CID 2927716) is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide.
What is the SMILES notation for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide?
The canonical SMILES for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide is Cc1ccc(NC(=O)c2cc(N3C(=O)C4CCCCC4C3=O)ccc2N2CCOCC2)cc1.
What is the InChIKey of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide?
The InChIKey is IELBPIQZIPCVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17-6-8-18(9-7-17)27-24(30)22-16-19(10-11-23(22)28-12-14-33-15-13-28)29-25(31)20-4-2-3-5-21(20)26(29)32/h6-11,16,20-21H,2-5,12-15H2,1H3,(H,27,30).
What are the key properties of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide?
5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide has a molecular weight of 447.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)-2-morpholin-4-ylbenzamide is sourced from PubChem (CID 2927716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).