2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione

C41H50N10O5 — CID 158050503

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 158050503) has the molecular formula C41H50N10O5 and a molecular weight of 762.92 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 158050503
• Molecular Formula: C41H50N10O5
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.40
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCN5CCN(c6cc(-c7n[nH]c8ccc(OC(C)C)cc78)ncn6)CC5C)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H50N10O5/c1-26(2)56-30-7-9-34-33(22-30)38(46-45-34)35-23-37(43-25-42-35)50-16-15-48(28(4)24-50)18-20-55-19-17-47-11-13-49(14-12-47)29-6-8-31-32(21-29)41(54)51(40(31)53)36-10-5-27(3)44-39(36)52/h6-9,21-23,25-26,28,36H,3,5,10-20,24H2,1-2,4H3,(H,44,52)(H,45,46)
• InChIKey: TYMDOLBOCZZHBZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 152.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 158050503) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCN5CCN(c6cc(-c7n[nH]c8ccc(OC(C)C)cc78)ncn6)CC5C)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is TYMDOLBOCZZHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N10O5/c1-26(2)56-30-7-9-34-33(22-30)38(46-45-34)35-23-37(43-25-42-35)50-16-15-48(28(4)24-50)18-20-55-19-17-47-11-13-49(14-12-47)29-6-8-31-32(21-29)41(54)51(40(31)53)36-10-5-27(3)44-39(36)52/h6-9,21-23,25-26,28,36H,3,5,10-20,24H2,1-2,4H3,(H,44,52)(H,45,46).

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione?

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 762.92 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[2-[2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 158050503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).