3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H34N4O6 — CID 164844124

About 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164844124) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164844124
• Molecular Formula: C34H34N4O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.25
• IUPAC Name: 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C34H34N4O6/c1-20-11-24(17-36(2)33(20)41)23-13-29(43-3)27(30(14-23)44-4)19-37-15-22(16-37)6-5-21-7-8-26-25(12-21)18-38(34(26)42)28-9-10-31(39)35-32(28)40/h7-8,11-14,17,22,28H,9-10,15-16,18-19H2,1-4H3,(H,35,39,40)
• InChIKey: BRGCADXAENNOFO-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164844124) is 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BRGCADXAENNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-20-11-24(17-36(2)33(20)41)23-13-29(43-3)27(30(14-23)44-4)19-37-15-22(16-37)6-5-21-7-8-26-25(12-21)18-38(34(26)42)28-9-10-31(39)35-32(28)40/h7-8,11-14,17,22,28H,9-10,15-16,18-19H2,1-4H3,(H,35,39,40).

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

3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 594.67 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164844124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).