5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C160H154F2N22O21 — CID 167623170

About 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167623170) has the molecular formula C160H154F2N22O21 and a molecular weight of 2759.12 g/mol. Its IUPAC name is 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167623170
• Molecular Formula: C160H154F2N22O21
• Molecular Weight: 2759.12 g/mol
• Exact Mass: 2757.16
• IUPAC Name: 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]C1(c2ccc(N(CC(C)OC3CN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.[C-]#[N+]C1(c2ccc(N(CC(C)OC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.[C-]#[N+]C1(c2ccc(N(CCCCc3cc4c(cc3F)CN(C3CCC(=O)NC3=O)C4=O)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.[C-]#[N+]C1(c2ccc(N(CCCCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1
• InChI: InChI=1S/C41H39FN6O6.C41H40N6O6.C39H38FN5O4.C39H37N5O5/c1-22-6-7-26(37-24(3)45-54-25(37)4)16-34(22)47(28-10-8-27(9-11-28)41(43-5)14-15-41)19-23(2)53-29-20-46(21-29)35-18-31-30(17-32(35)42)39(51)48(40(31)52)33-12-13-36(49)44-38(33)50;1-23-6-7-27(37-25(3)44-53-26(37)4)18-35(23)46(29-10-8-28(9-11-29)41(42-5)16-17-41)20-24(2)52-31-21-45(22-31)30-12-13-32-33(19-30)40(51)47(39(32)50)34-14-15-36(48)43-38(34)49;1-23-8-9-27(36-24(2)43-49-25(36)3)21-34(23)44(30-12-10-29(11-13-30)39(41-4)16-17-39)18-6-5-7-26-19-31-28(20-32(26)40)22-45(38(31)48)33-14-15-35(46)42-37(33)47;1-23-8-10-27(35-24(2)42-49-25(35)3)22-33(23)43(29-13-11-28(12-14-29)39(40-4)18-19-39)20-6-5-7-26-9-15-30-31(21-26)38(48)44(37(30)47)32-16-17-34(45)41-36(32)46/h6-11,16-18,23,29,33H,12-15,19-21H2,1-4H3,(H,44,49,50);6-13,18-19,24,31,34H,14-17,20-22H2,1-4H3,(H,43,48,49);8-13,19-21,33H,5-7,14-18,22H2,1-3H3,(H,42,46,47);8-15,21-22,32H,5-7,16-20H2,1-3H3,(H,41,45,46)
• InChIKey: MSLFRHBOIMRLHM-UHFFFAOYSA-N
• XLogP: 26.13
• TPSA: 476.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2759.12
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167623170) is 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]C1(c2ccc(N(CC(C)OC3CN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.[C-]#[N+]C1(c2ccc(N(CC(C)OC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.[C-]#[N+]C1(c2ccc(N(CCCCc3cc4c(cc3F)CN(C3CCC(=O)NC3=O)C4=O)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.[C-]#[N+]C1(c2ccc(N(CCCCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.

What is the InChIKey of 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MSLFRHBOIMRLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN6O6.C41H40N6O6.C39H38FN5O4.C39H37N5O5/c1-22-6-7-26(37-24(3)45-54-25(37)4)16-34(22)47(28-10-8-27(9-11-28)41(43-5)14-15-41)19-23(2)53-29-20-46(21-29)35-18-31-30(17-32(35)42)39(51)48(40(31)52)33-12-13-36(49)44-38(33)50;1-23-6-7-27(37-25(3)44-53-26(37)4)18-35(23)46(29-10-8-28(9-11-29)41(42-5)16-17-41)20-24(2)52-31-21-45(22-31)30-12-13-32-33(19-30)40(51)47(39(32)50)34-14-15-36(48)43-38(34)49;1-23-8-9-27(36-24(2)43-49-25(36)3)21-34(23)44(30-12-10-29(11-13-30)39(41-4)16-17-39)18-6-5-7-26-19-31-28(20-32(26)40)22-45(38(31)48)33-14-15-35(46)42-37(33)47;1-23-8-10-27(35-24(2)42-49-25(35)3)22-33(23)43(29-13-11-28(12-14-29)39(40-4)18-19-39)20-6-5-7-26-9-15-30-31(21-26)38(48)44(37(30)47)32-16-17-34(45)41-36(32)46/h6-11,16-18,23,29,33H,12-15,19-21H2,1-4H3,(H,44,49,50);6-13,18-19,24,31,34H,14-17,20-22H2,1-4H3,(H,43,48,49);8-13,19-21,33H,5-7,14-18,22H2,1-3H3,(H,42,46,47);8-15,21-22,32H,5-7,16-20H2,1-3H3,(H,41,45,46).

What are the key properties of 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 2759.12 g/mol, XLogP of 26.13, 40 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[5-[4-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]butyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione;5-[3-[1-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propan-2-yloxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167623170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).