2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione

C27H32N8O5 — CID 170836142

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 170836142) has the molecular formula C27H32N8O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 170836142
• Molecular Formula: C27H32N8O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CC[C@H](N2C(=O)c3ccc(N4CCN(c5cc(N6CCN(CCO)CC6)ncn5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H32N8O5/c36-14-13-31-5-7-33(8-6-31)22-16-23(29-17-28-22)34-11-9-32(10-12-34)18-1-2-19-20(15-18)27(40)35(26(19)39)21-3-4-24(37)30-25(21)38/h1-2,15-17,21,36H,3-14H2,(H,30,37,38)/t21-/m0/s1
• InChIKey: JJPQTFKJFAJZQS-NRFANRHFSA-N
• XLogP: -0.68
• TPSA: 142.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione (CID 170836142) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione is O=C1CC[C@H](N2C(=O)c3ccc(N4CCN(c5cc(N6CCN(CCO)CC6)ncn5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is JJPQTFKJFAJZQS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N8O5/c36-14-13-31-5-7-33(8-6-31)22-16-23(29-17-28-22)34-11-9-32(10-12-34)18-1-2-19-20(15-18)27(40)35(26(19)39)21-3-4-24(37)30-25(21)38/h1-2,15-17,21,36H,3-14H2,(H,30,37,38)/t21-/m0/s1.

What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione?

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 548.60 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170836142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).