2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione

C27H29N3O7 — CID 58307272

IUPAC2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
SMILESCOc1cc(OCCN2CCOCC2)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C27H29N3O7/c1-35-24-16-18(37-14-11-29-9-12-36-13-10-29)6-7-20(24)28-21-4-2-3-19-25(21)27(34)30(26(19)33)22-8-5-17(31)15-23(22)32/h2-4,6-7,16,22,28H,5,8-15H2,1H3
InChIKeyDAQOMXAUGAMIQC-UHFFFAOYSA-N
MW507.54 g/mol
LogP2.44
Rot. Bonds8

About 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione (PubChem CID 58307272) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
PubChem CID58307272
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
SMILESCOc1cc(OCCN2CCOCC2)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C27H29N3O7/c1-35-24-16-18(37-14-11-29-9-12-36-13-10-29)6-7-20(24)28-21-4-2-3-19-25(21)27(34)30(26(19)33)22-8-5-17(31)15-23(22)32/h2-4,6-7,16,22,28H,5,8-15H2,1H3
InChIKeyDAQOMXAUGAMIQC-UHFFFAOYSA-N
XLogP2.44
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
CID 123692757
4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307158
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307150
2-(2,6-dioxopiperidin-3-yl)-4-[3-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
CID 58827325
2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
CID 58307183
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 58827357
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,6-dioxopiperidin-3-yl)-4-(4-methoxyanilino)isoindole-1,3-dione;ethane
CID 143421244
dimethyl 3-[2-methoxy-4-(2-piperidin-1-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307180
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
CID 160991539
3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid
CID 141169733

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione (CID 58307272) is 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione is COc1cc(OCCN2CCOCC2)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione?
The InChIKey is DAQOMXAUGAMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-35-24-16-18(37-14-11-29-9-12-36-13-10-29)6-7-20(24)28-21-4-2-3-19-25(21)27(34)30(26(19)33)22-8-5-17(31)15-23(22)32/h2-4,6-7,16,22,28H,5,8-15H2,1H3.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione has a molecular weight of 507.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione is sourced from PubChem (CID 58307272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).