1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C43H46N6O4 — CID 163204410

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 163204410) has the molecular formula C43H46N6O4 and a molecular weight of 710.88 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 163204410
• Molecular Formula: C43H46N6O4
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.36
• IUPAC Name: 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CCCC1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1)c1ccc(C2(C#N)CC2)cc1
• InChI: InChI=1S/C43H46N6O4/c1-27-6-7-31(40-28(2)46-53-29(40)3)23-38(27)48(34-12-9-33(10-13-34)43(26-44)18-19-43)20-4-5-30-16-21-47(22-17-30)35-11-8-32-25-49(42(52)36(32)24-35)37-14-15-39(50)45-41(37)51/h6-13,23-24,30,37H,4-5,14-22,25H2,1-3H3,(H,45,50,51)
• InChIKey: YOOWJVJBKHARRY-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 122.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 163204410) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CCCC1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1)c1ccc(C2(C#N)CC2)cc1.

What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is YOOWJVJBKHARRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6O4/c1-27-6-7-31(40-28(2)46-53-29(40)3)23-38(27)48(34-12-9-33(10-13-34)43(26-44)18-19-43)20-4-5-30-16-21-47(22-17-30)35-11-8-32-25-49(42(52)36(32)24-35)37-14-15-39(50)45-41(37)51/h6-13,23-24,30,37H,4-5,14-22,25H2,1-3H3,(H,45,50,51).

What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 710.88 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]propyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 163204410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).