2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C116H115N11O21 — CID 159964689

About 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159964689) has the molecular formula C116H115N11O21 and a molecular weight of 1999.25 g/mol. Its IUPAC name is 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159964689
• Molecular Formula: C116H115N11O21
• Molecular Weight: 1999.25 g/mol
• Exact Mass: 1997.83
• IUPAC Name: 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: Cc1nc(-c2ccccc2)cn1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.N#Cc1ccc2c(c1)CN(Cc1ccc(COc3cccc4c3CN([C@H]3CCC(=O)CC3=O)C4=O)cc1)CC2.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)cn4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C[N+]5([O-])CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=CO
• InChI: InChI=1S/2C32H29N3O4.C26H28N2O6.C25H27N3O5.CH2O2/c1-21-33-28(24-6-3-2-4-7-24)19-34(21)17-22-10-12-23(13-11-22)20-39-31-9-5-8-26-27(31)18-35(32(26)38)29-15-14-25(36)16-30(29)37;33-16-23-8-9-24-12-13-34(18-25(24)14-23)17-21-4-6-22(7-5-21)20-39-31-3-1-2-27-28(31)19-35(32(27)38)29-11-10-26(36)15-30(29)37;29-20-8-9-23(24(30)14-20)27-15-22-21(26(27)31)2-1-3-25(22)34-17-19-6-4-18(5-7-19)16-28(32)10-12-33-13-11-28;29-19-6-7-22(23(30)12-19)28-15-21-20(25(28)31)2-1-3-24(21)33-16-18-5-4-17(13-26-18)14-27-8-10-32-11-9-27;2-1-3/h2-13,19,29H,14-18,20H2,1H3;1-9,14,29H,10-13,15,17-20H2;1-7,23H,8-17H2;1-5,13,22H,6-12,14-16H2;1H,(H,2,3)/t;29-;;;/m.0.../s1
• InChIKey: ODTYLXYMGDJSST-SZKIOZGZSA-N
• XLogP: 14.07
• TPSA: 394.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.25
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159964689) is 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is Cc1nc(-c2ccccc2)cn1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.N#Cc1ccc2c(c1)CN(Cc1ccc(COc3cccc4c3CN([C@H]3CCC(=O)CC3=O)C4=O)cc1)CC2.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)cn4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C[N+]5([O-])CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=CO.

What is the InChIKey of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is ODTYLXYMGDJSST-SZKIOZGZSA-N. The full InChI is InChI=1S/2C32H29N3O4.C26H28N2O6.C25H27N3O5.CH2O2/c1-21-33-28(24-6-3-2-4-7-24)19-34(21)17-22-10-12-23(13-11-22)20-39-31-9-5-8-26-27(31)18-35(32(26)38)29-15-14-25(36)16-30(29)37;33-16-23-8-9-24-12-13-34(18-25(24)14-23)17-21-4-6-22(7-5-21)20-39-31-3-1-2-27-28(31)19-35(32(27)38)29-11-10-26(36)15-30(29)37;29-20-8-9-23(24(30)14-20)27-15-22-21(26(27)31)2-1-3-25(22)34-17-19-6-4-18(5-7-19)16-28(32)10-12-33-13-11-28;29-19-6-7-22(23(30)12-19)28-15-21-20(25(28)31)2-1-3-24(21)33-16-18-5-4-17(13-26-18)14-27-8-10-32-11-9-27;2-1-3/h2-13,19,29H,14-18,20H2,1H3;1-9,14,29H,10-13,15,17-20H2;1-7,23H,8-17H2;1-5,13,22H,6-12,14-16H2;1H,(H,2,3)/t;29-;;;/m.0.../s1.

What are the key properties of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1999.25 g/mol, XLogP of 14.07, 25 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile;formic acid;4-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159964689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).