4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C121H136N10O17 — CID 158789726

About 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158789726) has the molecular formula C121H136N10O17 and a molecular weight of 2002.47 g/mol. Its IUPAC name is 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158789726
• Molecular Formula: C121H136N10O17
• Molecular Weight: 2002.47 g/mol
• Exact Mass: 2001.01
• IUPAC Name: 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(=O)NC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@@H]1CCC[C@H](C)N1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC6CC6)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C33H34N2O4.C30H35N3O4.C29H33N3O5.C29H34N2O4/c36-27-13-14-30(31(37)19-27)35-21-29-28(33(35)38)7-4-8-32(29)39-22-24-11-9-23(10-12-24)20-34-17-15-26(16-18-34)25-5-2-1-3-6-25;34-24-10-11-27(28(35)16-24)33-19-26-25(30(33)36)2-1-3-29(26)37-20-23-8-6-22(7-9-23)18-32-14-12-31(13-15-32)17-21-4-5-21;1-19(33)30-22-11-13-31(14-12-22)16-20-5-7-21(8-6-20)18-37-28-4-2-3-24-25(28)17-32(29(24)36)26-10-9-23(34)15-27(26)35;1-19-5-3-6-20(2)30(19)16-21-9-11-22(12-10-21)18-35-28-8-4-7-24-25(28)17-31(29(24)34)26-14-13-23(32)15-27(26)33/h1-12,26,30H,13-22H2;1-3,6-9,21,27H,4-5,10-20H2;2-8,22,26H,9-18H2,1H3,(H,30,33);4,7-12,19-20,26H,3,5-6,13-18H2,1-2H3/t;;;19-,20+,26?
• InChIKey: ISCVHSQXRBKWBV-HSRFTGOASA-N
• XLogP: 16.42
• TPSA: 300.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.47
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158789726) is 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(=O)NC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@@H]1CCC[C@H](C)N1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC6CC6)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is ISCVHSQXRBKWBV-HSRFTGOASA-N. The full InChI is InChI=1S/C33H34N2O4.C30H35N3O4.C29H33N3O5.C29H34N2O4/c36-27-13-14-30(31(37)19-27)35-21-29-28(33(35)38)7-4-8-32(29)39-22-24-11-9-23(10-12-24)20-34-17-15-26(16-18-34)25-5-2-1-3-6-25;34-24-10-11-27(28(35)16-24)33-19-26-25(30(33)36)2-1-3-29(26)37-20-23-8-6-22(7-9-23)18-32-14-12-31(13-15-32)17-21-4-5-21;1-19(33)30-22-11-13-31(14-12-22)16-20-5-7-21(8-6-20)18-37-28-4-2-3-24-25(28)17-32(29(24)36)26-10-9-23(34)15-27(26)35;1-19-5-3-6-20(2)30(19)16-21-9-11-22(12-10-21)18-35-28-8-4-7-24-25(28)17-31(29(24)34)26-14-13-23(32)15-27(26)33/h1-12,26,30H,13-22H2;1-3,6-9,21,27H,4-5,10-20H2;2-8,22,26H,9-18H2,1H3,(H,30,33);4,7-12,19-20,26H,3,5-6,13-18H2,1-2H3/t;;;19-,20+,26?.

What are the key properties of 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2002.47 g/mol, XLogP of 16.42, 28 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;N-[1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;4-[3-oxo-7-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158789726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).