2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione

C38H41N9O4 — CID 170548298

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (PubChem CID 170548298) has the molecular formula C38H41N9O4 and a molecular weight of 687.81 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• PubChem CID: 170548298
• Molecular Formula: C38H41N9O4
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.33
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• SMILES: CN1C2CCC1CN(c1ccc3ncc(-c4cnn(C5CC(CCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)c4)nc3c1)C2
• InChI: InChI=1S/C38H41N9O4/c1-44-26-5-6-27(44)21-45(20-26)25-7-9-31-32(16-25)42-33(18-40-31)23-17-41-46(19-23)28-13-22(14-28)3-2-12-39-24-4-8-29-30(15-24)38(51)47(37(29)50)34-10-11-35(48)43-36(34)49/h4,7-9,15-19,22,26-28,34,39H,2-3,5-6,10-14,20-21H2,1H3,(H,43,48,49)
• InChIKey: HSQJMOSFQGFCCD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	4.02
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 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (CID 170548298) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]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-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is CN1C2CCC1CN(c1ccc3ncc(-c4cnn(C5CC(CCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)c4)nc3c1)C2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The InChIKey is HSQJMOSFQGFCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N9O4/c1-44-26-5-6-27(44)21-45(20-26)25-7-9-31-32(16-25)42-33(18-40-31)23-17-41-46(19-23)28-13-22(14-28)3-2-12-39-24-4-8-29-30(15-24)38(51)47(37(29)50)34-10-11-35(48)43-36(34)49/h4,7-9,15-19,22,26-28,34,39H,2-3,5-6,10-14,20-21H2,1H3,(H,43,48,49).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione has a molecular weight of 687.81 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[7-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).