2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione

C42H38N8O4 — CID 142390965

About 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione

2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 142390965) has the molecular formula C42H38N8O4 and a molecular weight of 718.82 g/mol. Its IUPAC name is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 142390965
• Molecular Formula: C42H38N8O4
• Molecular Weight: 718.82 g/mol
• Exact Mass: 718.30
• IUPAC Name: 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: C/N=C1\CCc2cc(-c3cn(-c4ccc(N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(C)C6=O)C7=O)CC5)cc4)nc3-c3ccncc3)ccc21
• InChI: InChI=1S/C42H38N8O4/c1-43-36-12-4-27-23-28(3-10-32(27)36)35-25-49(45-39(35)26-15-17-44-18-16-26)30-7-5-29(6-8-30)47-19-21-48(22-20-47)31-9-11-33-34(24-31)41(53)50(40(33)52)37-13-14-38(51)46(2)42(37)54/h3,5-11,15-18,23-25,37H,4,12-14,19-22H2,1-2H3/b43-36+
• InChIKey: QZESBQKEURAVJY-MJUMFWDOSA-N
• XLogP: 5.04
• TPSA: 124.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.82
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione (CID 142390965) is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione is C/N=C1\CCc2cc(-c3cn(-c4ccc(N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(C)C6=O)C7=O)CC5)cc4)nc3-c3ccncc3)ccc21.

What is the InChIKey of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is QZESBQKEURAVJY-MJUMFWDOSA-N. The full InChI is InChI=1S/C42H38N8O4/c1-43-36-12-4-27-23-28(3-10-32(27)36)35-25-49(45-39(35)26-15-17-44-18-16-26)30-7-5-29(6-8-30)47-19-21-48(22-20-47)31-9-11-33-34(24-31)41(53)50(40(33)52)37-13-14-38(51)46(2)42(37)54/h3,5-11,15-18,23-25,37H,4,12-14,19-22H2,1-2H3/b43-36+.

What are the key properties of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione?

2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 718.82 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(1-methylimino-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 142390965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).