3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H51N7O6 — CID 155599445

About 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155599445) has the molecular formula C39H51N7O6 and a molecular weight of 713.88 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155599445
• Molecular Formula: C39H51N7O6
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.39
• IUPAC Name: 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(C2=CN(C)C(=O)N(C)C2)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C39H51N7O6/c1-41-22-29(23-42(2)39(41)50)27-20-34(51-3)32(35(21-27)52-4)25-44-17-15-43(16-18-44)12-9-26-10-13-45(14-11-26)30-5-6-31-28(19-30)24-46(38(31)49)33-7-8-36(47)40-37(33)48/h5-6,19-22,26,33H,7-18,23-25H2,1-4H3,(H,40,47,48)
• InChIKey: MYXDSCFMFMKDNF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 118.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155599445) is 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(C2=CN(C)C(=O)N(C)C2)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MYXDSCFMFMKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O6/c1-41-22-29(23-42(2)39(41)50)27-20-34(51-3)32(35(21-27)52-4)25-44-17-15-43(16-18-44)12-9-26-10-13-45(14-11-26)30-5-6-31-28(19-30)24-46(38(31)49)33-7-8-36(47)40-37(33)48/h5-6,19-22,26,33H,7-18,23-25H2,1-4H3,(H,40,47,48).

What are the key properties of 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 713.88 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[[4-(1,3-dimethyl-2-oxo-4H-pyrimidin-5-yl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155599445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).