1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C44H46FN7O5 — CID 155331803

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155331803) has the molecular formula C44H46FN7O5 and a molecular weight of 771.89 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 155331803
• Molecular Formula: C44H46FN7O5
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.35
• IUPAC Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCN1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1
• InChI: InChI=1S/C44H46FN7O5/c1-27-7-8-30(40-28(2)48-57-29(40)3)23-37(27)51(32-11-9-31(10-12-32)44(26-46)15-16-44)18-6-4-5-17-49-19-21-50(22-20-49)38-25-34-33(24-35(38)45)42(55)52(43(34)56)36-13-14-39(53)47-41(36)54/h7-12,23-25,36H,4-6,13-22H2,1-3H3,(H,47,53,54)
• InChIKey: LXKMXMNXGYWRDK-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 143.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 155331803) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCN1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1.

What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is LXKMXMNXGYWRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46FN7O5/c1-27-7-8-30(40-28(2)48-57-29(40)3)23-37(27)51(32-11-9-31(10-12-32)44(26-46)15-16-44)18-6-4-5-17-49-19-21-50(22-20-49)38-25-34-33(24-35(38)45)42(55)52(43(34)56)36-13-14-39(53)47-41(36)54/h7-12,23-25,36H,4-6,13-22H2,1-3H3,(H,47,53,54).

What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 771.89 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]pentyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155331803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).