1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile

C31H36N4O4 — CID 167293609

About 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 167293609) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile
• PubChem CID: 167293609
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile
• SMILES: C=C/C(=C\C=C(/C)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1)OCC1(C#N)CC1
• InChI: InChI=1S/C31H36N4O4/c1-3-25(39-20-31(19-32)12-13-31)6-4-21(2)17-34-14-10-22(11-15-34)23-5-7-26-24(16-23)18-35(30(26)38)27-8-9-28(36)33-29(27)37/h3-7,16,22,27H,1,8-15,17-18,20H2,2H3,(H,33,36,37)/b21-4+,25-6+
• InChIKey: FDZRWJKPVQXKJM-WKQVJPBJSA-N
• XLogP: 3.96
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 167293609) is 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile is C=C/C(=C\C=C(/C)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1)OCC1(C#N)CC1.

What is the InChIKey of 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile?

The InChIKey is FDZRWJKPVQXKJM-WKQVJPBJSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-3-25(39-20-31(19-32)12-13-31)6-4-21(2)17-34-14-10-22(11-15-34)23-5-7-26-24(16-23)18-35(30(26)38)27-8-9-28(36)33-29(27)37/h3-7,16,22,27H,1,8-15,17-18,20H2,2H3,(H,33,36,37)/b21-4+,25-6+.

What are the key properties of 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile?

1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 528.65 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3E,5E)-7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-6-methylhepta-1,3,5-trien-3-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 167293609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).