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

C27H30ClN3O7 — CID 123692757

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

2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride (PubChem CID 123692757) has the molecular formula C27H30ClN3O7 and a molecular weight of 544.00 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
• PubChem CID: 123692757
• Molecular Formula: C27H30ClN3O7
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
• SMILES: COc1cc(OCCN2CCOCC2)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.Cl
• InChI: InChI=1S/C27H29N3O7.ClH/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;1H
• InChIKey: DXSUZCBVUUTNBL-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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;hydrochloride?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride (CID 123692757) is 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride is COc1cc(OCCN2CCOCC2)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.Cl.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride?

The InChIKey is DXSUZCBVUUTNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7.ClH/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;1H.

What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride?

2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride has a molecular weight of 544.00 g/mol, XLogP of 2.86, 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;hydrochloride is sourced from PubChem (CID 123692757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).