2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C34H39N9O4 — CID 157190345

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 157190345) has the molecular formula C34H39N9O4 and a molecular weight of 637.75 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• PubChem CID: 157190345
• Molecular Formula: C34H39N9O4
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.31
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6CCN(c7cncc(C)n7)CC6)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C34H39N9O4/c1-21-6-7-28(31(44)39-21)43-33(46)26-4-3-5-27(30(26)34(43)47)36-17-23-18-37-42(20-23)25-10-14-41(15-11-25)32(45)24-8-12-40(13-9-24)29-19-35-16-22(2)38-29/h3-5,16,18-20,24-25,28,36H,1,6-15,17H2,2H3,(H,39,44)
• InChIKey: YQDVWLLHWVRJLD-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 157190345) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6CCN(c7cncc(C)n7)CC6)CC5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

The InChIKey is YQDVWLLHWVRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O4/c1-21-6-7-28(31(44)39-21)43-33(46)26-4-3-5-27(30(26)34(43)47)36-17-23-18-37-42(20-23)25-10-14-41(15-11-25)32(45)24-8-12-40(13-9-24)29-19-35-16-22(2)38-29/h3-5,16,18-20,24-25,28,36H,1,6-15,17H2,2H3,(H,39,44).

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 637.75 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 157190345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).