1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C43H43N5O6 — CID 155331397

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 155331397) has the molecular formula C43H43N5O6 and a molecular weight of 725.85 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 155331397
• Molecular Formula: C43H43N5O6
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.32
• IUPAC Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(COc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)c1ccc(C2(C#N)CC2)cc1
• InChI: InChI=1S/C43H43N5O6/c1-25-4-9-30(39-26(2)46-54-27(39)3)20-37(25)47(32-12-10-31(11-13-32)43(24-44)18-19-43)22-28-5-7-29(8-6-28)23-53-33-14-15-34-35(21-33)42(52)48(41(34)51)36-16-17-38(49)45-40(36)50/h4,9-15,20-21,28-29,36H,5-8,16-19,22-23H2,1-3H3,(H,45,49,50)
• InChIKey: TXGBHJCJGXTFGG-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 145.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 155331397) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCC(COc2ccc3c(c2)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-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is TXGBHJCJGXTFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N5O6/c1-25-4-9-30(39-26(2)46-54-27(39)3)20-37(25)47(32-12-10-31(11-13-32)43(24-44)18-19-43)22-28-5-7-29(8-6-28)23-53-33-14-15-34-35(21-33)42(52)48(41(34)51)36-16-17-38(49)45-40(36)50/h4,9-15,20-21,28-29,36H,5-8,16-19,22-23H2,1-3H3,(H,45,49,50).

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

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 725.85 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxymethyl]cyclohexyl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155331397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).