4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C60H68N4O9S — CID 157205542

About 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 157205542) has the molecular formula C60H68N4O9S and a molecular weight of 1021.29 g/mol. Its IUPAC name is 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 157205542
• Molecular Formula: C60H68N4O9S
• Molecular Weight: 1021.29 g/mol
• Exact Mass: 1020.47
• IUPAC Name: 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CCN(CC)CCSCc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.CCN(CCOc1ccccc1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1
• InChI: InChI=1S/C32H34N2O5.C28H34N2O4S/c1-2-33(17-18-38-26-7-4-3-5-8-26)20-23-11-13-24(14-12-23)22-39-31-10-6-9-27-28(31)21-34(32(27)37)29-16-15-25(35)19-30(29)36;1-3-29(4-2)14-15-35-19-21-10-8-20(9-11-21)18-34-27-7-5-6-23-24(27)17-30(28(23)33)25-13-12-22(31)16-26(25)32/h3-14,29H,2,15-22H2,1H3;5-11,25H,3-4,12-19H2,1-2H3
• InChIKey: ARHUMDUXLDHMHR-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 143.07 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.29
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 157205542) is 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CCN(CC)CCSCc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.CCN(CCOc1ccccc1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.

What is the InChIKey of 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is ARHUMDUXLDHMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5.C28H34N2O4S/c1-2-33(17-18-38-26-7-4-3-5-8-26)20-23-11-13-24(14-12-23)22-39-31-10-6-9-27-28(31)21-34(32(27)37)29-16-15-25(35)19-30(29)36;1-3-29(4-2)14-15-35-19-21-10-8-20(9-11-21)18-34-27-7-5-6-23-24(27)17-30(28(23)33)25-13-12-22(31)16-26(25)32/h3-14,29H,2,15-22H2,1H3;5-11,25H,3-4,12-19H2,1-2H3.

What are the key properties of 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1021.29 g/mol, XLogP of 9.30, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[ethyl(2-phenoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157205542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).