3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H42N6O5 — CID 164846345

About 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164846345) has the molecular formula C41H42N6O5 and a molecular weight of 698.82 g/mol. Its IUPAC name is 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164846345
• Molecular Formula: C41H42N6O5
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.32
• IUPAC Name: 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]C1(c2ccc(N(CCCOC3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1
• InChI: InChI=1S/C41H42N6O5/c1-25-6-7-28(38-26(2)44-52-27(38)3)21-36(25)46(31-10-8-30(9-11-31)41(42-4)16-17-41)18-5-19-51-33-23-45(24-33)32-12-13-34-29(20-32)22-47(40(34)50)35-14-15-37(48)43-39(35)49/h6-13,20-21,33,35H,5,14-19,22-24H2,1-3H3,(H,43,48,49)
• InChIKey: OYAQNDSNUWMPLR-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 112.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164846345) is 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]C1(c2ccc(N(CCCOC3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.

What is the InChIKey of 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OYAQNDSNUWMPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N6O5/c1-25-6-7-28(38-26(2)44-52-27(38)3)21-36(25)46(31-10-8-30(9-11-31)41(42-4)16-17-41)18-5-19-51-33-23-45(24-33)32-12-13-34-29(20-32)22-47(40(34)50)35-14-15-37(48)43-39(35)49/h6-13,20-21,33,35H,5,14-19,22-24H2,1-3H3,(H,43,48,49).

What are the key properties of 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 698.82 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[3-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-(1-isocyanocyclopropyl)anilino]propoxy]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164846345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).