4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C179H211N15O36 — CID 158133793

About 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158133793) has the molecular formula C179H211N15O36 and a molecular weight of 3148.73 g/mol. Its IUPAC name is 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158133793
• Molecular Formula: C179H211N15O36
• Molecular Weight: 3148.73 g/mol
• Exact Mass: 3146.51
• IUPAC Name: 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(C)(C)OC(=O)N(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.CCN(CC)CCCN(Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1)C(=O)OC(C)(C)C.CN(Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1)c1ccccc1.COCCN(CCOC)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.COCCNCc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.O=CN(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.O=CO
• InChI: InChI=1S/C34H45N3O6.C33H41N3O7.C29H33N3O6.C29H28N2O4.C28H34N2O6.C25H28N2O5.CH2O2/c1-6-35(7-2)18-9-19-36(33(41)43-34(3,4)5)21-24-12-14-25(15-13-24)23-42-31-11-8-10-27-28(31)22-37(32(27)40)29-17-16-26(38)20-30(29)39;1-33(2,3)43-32(40)35(14-13-34-15-17-41-18-16-34)20-23-7-9-24(10-8-23)22-42-30-6-4-5-26-27(30)21-36(31(26)39)28-12-11-25(37)19-29(28)38;33-20-31(11-10-30-12-14-37-15-13-30)17-21-4-6-22(7-5-21)19-38-28-3-1-2-24-25(28)18-32(29(24)36)26-9-8-23(34)16-27(26)35;1-30(22-6-3-2-4-7-22)17-20-10-12-21(13-11-20)19-35-28-9-5-8-24-25(28)18-31(29(24)34)26-15-14-23(32)16-27(26)33;1-34-14-12-29(13-15-35-2)17-20-6-8-21(9-7-20)19-36-27-5-3-4-23-24(27)18-30(28(23)33)25-11-10-22(31)16-26(25)32;1-31-12-11-26-14-17-5-7-18(8-6-17)16-32-24-4-2-3-20-21(24)15-27(25(20)30)22-10-9-19(28)13-23(22)29;2-1-3/h8,10-15,29H,6-7,9,16-23H2,1-5H3;4-10,28H,11-22H2,1-3H3;1-7,20,26H,8-19H2;2-13,26H,14-19H2,1H3;3-9,25H,10-19H2,1-2H3;2-8,22,26H,9-16H2,1H3;1H,(H,2,3)
• InChIKey: FTCDQDXPGISMRW-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 573.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 41
• Rotatable Bonds: 59
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3148.73
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158133793) is 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)(C)OC(=O)N(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.CCN(CC)CCCN(Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1)C(=O)OC(C)(C)C.CN(Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1)c1ccccc1.COCCN(CCOC)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.COCCNCc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.O=CN(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.O=CO.

What is the InChIKey of 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is FTCDQDXPGISMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6.C33H41N3O7.C29H33N3O6.C29H28N2O4.C28H34N2O6.C25H28N2O5.CH2O2/c1-6-35(7-2)18-9-19-36(33(41)43-34(3,4)5)21-24-12-14-25(15-13-24)23-42-31-11-8-10-27-28(31)22-37(32(27)40)29-17-16-26(38)20-30(29)39;1-33(2,3)43-32(40)35(14-13-34-15-17-41-18-16-34)20-23-7-9-24(10-8-23)22-42-30-6-4-5-26-27(30)21-36(31(26)39)28-12-11-25(37)19-29(28)38;33-20-31(11-10-30-12-14-37-15-13-30)17-21-4-6-22(7-5-21)19-38-28-3-1-2-24-25(28)18-32(29(24)36)26-9-8-23(34)16-27(26)35;1-30(22-6-3-2-4-7-22)17-20-10-12-21(13-11-20)19-35-28-9-5-8-24-25(28)18-31(29(24)34)26-15-14-23(32)16-27(26)33;1-34-14-12-29(13-15-35-2)17-20-6-8-21(9-7-20)19-36-27-5-3-4-23-24(27)18-30(28(23)33)25-11-10-22(31)16-26(25)32;1-31-12-11-26-14-17-5-7-18(8-6-17)16-32-24-4-2-3-20-21(24)15-27(25(20)30)22-10-9-19(28)13-23(22)29;2-1-3/h8,10-15,29H,6-7,9,16-23H2,1-5H3;4-10,28H,11-22H2,1-3H3;1-7,20,26H,8-19H2;2-13,26H,14-19H2,1H3;3-9,25H,10-19H2,1-2H3;2-8,22,26H,9-16H2,1H3;1H,(H,2,3).

What are the key properties of 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 3148.73 g/mol, XLogP of 21.47, 59 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl N-[3-(diethylamino)propyl]-N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate;N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)formamide;formic acid;4-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158133793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).