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

C44H53N9O4 — CID 161424408

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

2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 161424408) has the molecular formula C44H53N9O4 and a molecular weight of 771.97 g/mol. Its IUPAC name is 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 161424408
• Molecular Formula: C44H53N9O4
• Molecular Weight: 771.97 g/mol
• Exact Mass: 771.42
• IUPAC Name: 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1
• InChI: InChI=1S/C44H53N9O4/c1-29(2)57-34-7-5-32-24-45-42(36(32)22-34)38-23-41(47-28-46-38)52-18-12-48(13-19-52)10-11-50-26-31(27-50)25-49-14-16-51(17-15-49)33-6-8-35-37(21-33)44(56)53(43(35)55)39-9-4-30(3)20-40(39)54/h5-8,21-23,28-29,31,39H,3-4,9-20,24-27H2,1-2H3
• InChIKey: TXRDYJRNFGXNAN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 118.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.97
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 161424408) is 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CN(CCN6CCN(c7cc(C8=NCc9ccc(OC(C)C)cc98)ncn7)CC6)C5)CC4)cc3C2=O)C(=O)C1.

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

The InChIKey is TXRDYJRNFGXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N9O4/c1-29(2)57-34-7-5-32-24-45-42(36(32)22-34)38-23-41(47-28-46-38)52-18-12-48(13-19-52)10-11-50-26-31(27-50)25-49-14-16-51(17-15-49)33-6-8-35-37(21-33)44(56)53(43(35)55)39-9-4-30(3)20-40(39)54/h5-8,21-23,28-29,31,39H,3-4,9-20,24-27H2,1-2H3.

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

2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 771.97 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylidene-2-oxocyclohexyl)-5-[4-[[1-[2-[4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 161424408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).