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

C45H55N9O5 — CID 159143058

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 159143058) has the molecular formula C45H55N9O5 and a molecular weight of 801.99 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 159143058
• Molecular Formula: C45H55N9O5
• Molecular Weight: 801.99 g/mol
• Exact Mass: 801.43
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(CC[C@H]6CN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CCO6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H55N9O5/c1-29(2)59-34-7-5-32-25-46-42(37(32)23-34)39-24-41(48-28-47-39)53-20-21-58-35(27-53)12-13-50-16-18-51(19-17-50)26-31-10-14-52(15-11-31)33-6-8-36-38(22-33)45(57)54(44(36)56)40-9-4-30(3)49-43(40)55/h5-8,22-24,28-29,31,35,40H,3-4,9-21,25-27H2,1-2H3,(H,49,55)/t35-,40?/m0/s1
• InChIKey: UFHKAHJLJNXSIE-WWPUAKFNSA-N
• XLogP: 4.13
• TPSA: 136.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.99
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
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-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 159143058) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCN(CC[C@H]6CN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CCO6)CC5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is UFHKAHJLJNXSIE-WWPUAKFNSA-N. The full InChI is InChI=1S/C45H55N9O5/c1-29(2)59-34-7-5-32-25-46-42(37(32)23-34)39-24-41(48-28-47-39)53-20-21-58-35(27-53)12-13-50-16-18-51(19-17-50)26-31-10-14-52(15-11-31)33-6-8-36-38(22-33)45(57)54(44(36)56)40-9-4-30(3)49-43(40)55/h5-8,22-24,28-29,31,35,40H,3-4,9-21,25-27H2,1-2H3,(H,49,55)/t35-,40?/m0/s1.

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 801.99 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 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-[[4-[2-[(2S)-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholin-2-yl]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 159143058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).