4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C33H34N6O4 — CID 165091846

About 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165091846) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 165091846
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C(N)c1cc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)ccn1
• InChI: InChI=1S/C33H34N6O4/c1-21(34)27-19-25(13-14-35-27)38-17-15-37(16-18-38)20-23-7-5-22(6-8-23)9-10-24-3-2-4-26-30(24)33(43)39(32(26)42)28-11-12-29(40)36-31(28)41/h2-8,13-14,19,28H,1,9-12,15-18,20,34H2,(H,36,40,41)
• InChIKey: TXQNFPXPIPTZCC-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 128.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165091846) is 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C=C(N)c1cc(N2CCN(Cc3ccc(CCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)ccn1.

What is the InChIKey of 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is TXQNFPXPIPTZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-21(34)27-19-25(13-14-35-27)38-17-15-37(16-18-38)20-23-7-5-22(6-8-23)9-10-24-3-2-4-26-30(24)33(43)39(32(26)42)28-11-12-29(40)36-31(28)41/h2-8,13-14,19,28H,1,9-12,15-18,20,34H2,(H,36,40,41).

What are the key properties of 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 578.67 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[2-(1-aminoethenyl)-4-pyridinyl]piperazin-1-yl]methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165091846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).