2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione

C42H50N10O5 — CID 159056007

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione (PubChem CID 159056007) has the molecular formula C42H50N10O5 and a molecular weight of 774.93 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione
• PubChem CID: 159056007
• Molecular Formula: C42H50N10O5
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.40
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCCN4CC5(C4)CN(CCN4CCN(c6cc(-c7n[nH]c8ccc(OC(C)C)cc78)ncn6)C[C@@H]4C)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H50N10O5/c1-26(2)57-30-7-9-34-33(18-30)38(47-46-34)35-19-37(44-25-43-35)51-14-13-50(28(4)20-51)12-11-48-21-42(22-48)23-49(24-42)15-16-56-29-6-8-31-32(17-29)41(55)52(40(31)54)36-10-5-27(3)45-39(36)53/h6-9,17-19,25-26,28,36H,3,5,10-16,20-24H2,1-2,4H3,(H,45,53)(H,46,47)/t28-,36?/m0/s1
• InChIKey: RIZZAOOKVOUUEV-IKAFLCQNSA-N
• XLogP: 3.40
• TPSA: 152.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione (CID 159056007) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCN4CC5(C4)CN(CCN4CCN(c6cc(-c7n[nH]c8ccc(OC(C)C)cc78)ncn6)C[C@@H]4C)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione?

The InChIKey is RIZZAOOKVOUUEV-IKAFLCQNSA-N. The full InChI is InChI=1S/C42H50N10O5/c1-26(2)57-30-7-9-34-33(18-30)38(47-46-34)35-19-37(44-25-43-35)51-14-13-50(28(4)20-51)12-11-48-21-42(22-48)23-49(24-42)15-16-56-29-6-8-31-32(17-29)41(55)52(40(31)54)36-10-5-27(3)45-39(36)53/h6-9,17-19,25-26,28,36H,3,5,10-16,20-24H2,1-2,4H3,(H,45,53)(H,46,47)/t28-,36?/m0/s1.

What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione?

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 774.93 g/mol, XLogP of 3.40, 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-[2-[6-[2-[(2S)-2-methyl-4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 159056007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).