2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione

C33H37N7O5 — CID 166994073

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (PubChem CID 166994073) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• PubChem CID: 166994073
• Molecular Formula: C33H37N7O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cccc(NC7CCOCC7)n6)cn5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H37N7O5/c41-30-9-8-28(31(42)38-30)40-32(43)25-7-6-23(17-26(25)33(40)44)34-12-2-3-20-15-24(16-20)39-19-21(18-35-39)27-4-1-5-29(37-27)36-22-10-13-45-14-11-22/h1,4-7,17-20,22,24,28,34H,2-3,8-16H2,(H,36,37)(H,38,41,42)
• InChIKey: JKYFJVDLYFCBKJ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (CID 166994073) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cccc(NC7CCOCC7)n6)cn5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The InChIKey is JKYFJVDLYFCBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c41-30-9-8-28(31(42)38-30)40-32(43)25-7-6-23(17-26(25)33(40)44)34-12-2-3-20-15-24(16-20)39-19-21(18-35-39)27-4-1-5-29(37-27)36-22-10-13-45-14-11-22/h1,4-7,17-20,22,24,28,34H,2-3,8-16H2,(H,36,37)(H,38,41,42).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione has a molecular weight of 611.70 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[6-(oxan-4-ylamino)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 166994073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).