5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H42N8O5 — CID 170548244

About 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170548244) has the molecular formula C39H42N8O5 and a molecular weight of 702.82 g/mol. Its IUPAC name is 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170548244
• Molecular Formula: C39H42N8O5
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.33
• IUPAC Name: 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7ccc(CN8CCOCC8)cc7n6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C39H42N8O5/c48-35-10-9-34(37(49)43-35)47-38(50)28-7-6-26(19-29(28)39(47)51)40-11-1-2-23-16-27(17-23)46-22-30(36(44-46)25-4-5-25)33-20-41-31-8-3-24(18-32(31)42-33)21-45-12-14-52-15-13-45/h3,6-8,18-20,22-23,25,27,34,40H,1-2,4-5,9-17,21H2,(H,43,48,49)
• InChIKey: CKVQFEVBLRTHSX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170548244) is 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7ccc(CN8CCOCC8)cc7n6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is CKVQFEVBLRTHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N8O5/c48-35-10-9-34(37(49)43-35)47-38(50)28-7-6-26(19-29(28)39(47)51)40-11-1-2-23-16-27(17-23)46-22-30(36(44-46)25-4-5-25)33-20-41-31-8-3-24(18-32(31)42-33)21-45-12-14-52-15-13-45/h3,6-8,18-20,22-23,25,27,34,40H,1-2,4-5,9-17,21H2,(H,43,48,49).

What are the key properties of 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 702.82 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[3-cyclopropyl-4-[7-(morpholin-4-ylmethyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170548244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).