3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H39N5O6 — CID 164844220

About 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164844220) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164844220
• Molecular Formula: C34H39N5O6
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.29
• IUPAC Name: 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cc(C)c(=O)n(C)c2C)cc(OC)c1CN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C34H39N5O6/c1-20-14-26(21(2)36(3)33(20)42)22-16-29(44-4)27(30(17-22)45-5)19-37-10-12-38(13-11-37)24-6-7-25-23(15-24)18-39(34(25)43)28-8-9-31(40)35-32(28)41/h6-7,14-17,28H,8-13,18-19H2,1-5H3,(H,35,40,41)
• InChIKey: RKCQEHCSKGLYQA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	2.77
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-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164844220) is 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cc(C)c(=O)n(C)c2C)cc(OC)c1CN1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RKCQEHCSKGLYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-20-14-26(21(2)36(3)33(20)42)22-16-29(44-4)27(30(17-22)45-5)19-37-10-12-38(13-11-37)24-6-7-25-23(15-24)18-39(34(25)43)28-8-9-31(40)35-32(28)41/h6-7,14-17,28H,8-13,18-19H2,1-5H3,(H,35,40,41).

What are the key properties of 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 613.72 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164844220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).