2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C44H47N11O5 — CID 159477598

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 159477598) has the molecular formula C44H47N11O5 and a molecular weight of 809.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 159477598
• Molecular Formula: C44H47N11O5
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.38
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCN(C(=O)Cc3cnc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)c2cccnc12
• InChI: InChI=1S/C44H47N11O5/c1-28-26-53(20-21-54(28)36-8-7-35(45-2)40-33(36)4-3-13-46-40)39(57)22-30-24-47-44(48-25-30)52-14-11-29(12-15-52)27-50-16-18-51(19-17-50)31-5-6-32-34(23-31)43(60)55(42(32)59)37-9-10-38(56)49-41(37)58/h3-8,13,23-25,28-29,37H,9-12,14-22,26-27H2,1H3,(H,49,56,58)/t28-,37?/m0/s1
• InChIKey: LWOVRFZLYNBDGV-NJJKIRBJSA-N
• XLogP: 3.30
• TPSA: 159.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 159477598) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCN(C(=O)Cc3cnc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)C[C@@H]2C)c2cccnc12.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is LWOVRFZLYNBDGV-NJJKIRBJSA-N. The full InChI is InChI=1S/C44H47N11O5/c1-28-26-53(20-21-54(28)36-8-7-35(45-2)40-33(36)4-3-13-46-40)39(57)22-30-24-47-44(48-25-30)52-14-11-29(12-15-52)27-50-16-18-51(19-17-50)31-5-6-32-34(23-31)43(60)55(42(32)59)37-9-10-38(56)49-41(37)58/h3-8,13,23-25,28-29,37H,9-12,14-22,26-27H2,1H3,(H,49,56,58)/t28-,37?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 809.93 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-[2-[(3S)-4-(8-isocyanoquinolin-5-yl)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 159477598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).