5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H40N6O6 — CID 164846391

About 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 164846391) has the molecular formula C41H40N6O6 and a molecular weight of 712.81 g/mol. Its IUPAC name is 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 164846391
• Molecular Formula: C41H40N6O6
• Molecular Weight: 712.81 g/mol
• Exact Mass: 712.30
• IUPAC Name: 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]C1(c2ccc(N(CCOC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1
• InChI: InChI=1S/C41H40N6O6/c1-24-5-6-27(37-25(2)44-53-26(37)3)21-35(24)46(29-9-7-28(8-10-29)41(42-4)16-17-41)19-20-52-31-15-18-45(23-31)30-11-12-32-33(22-30)40(51)47(39(32)50)34-13-14-36(48)43-38(34)49/h5-12,21-22,31,34H,13-20,23H2,1-3H3,(H,43,48,49)
• InChIKey: ZHYVMEQXIBYKPM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 129.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.81
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 164846391) is 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]C1(c2ccc(N(CCOC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.

What is the InChIKey of 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZHYVMEQXIBYKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O6/c1-24-5-6-27(37-25(2)44-53-26(37)3)21-35(24)46(29-9-7-28(8-10-29)41(42-4)16-17-41)19-20-52-31-15-18-45(23-31)30-11-12-32-33(22-30)40(51)47(39(32)50)34-13-14-36(48)43-38(34)49/h5-12,21-22,31,34H,13-20,23H2,1-3H3,(H,43,48,49).

What are the key properties of 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 712.81 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]ethoxy]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 164846391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).