3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H33N5O6 — CID 156501069

About 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156501069) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156501069
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(-n2c(C)cc(C(=O)N3CCCC[C@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2C)no1
• InChI: InChI=1S/C30H33N5O6/c1-17-12-24(19(3)35(17)26-13-18(2)41-32-26)30(39)33-11-5-4-6-21(33)16-40-22-7-8-23-20(14-22)15-34(29(23)38)25-9-10-27(36)31-28(25)37/h7-8,12-14,21,25H,4-6,9-11,15-16H2,1-3H3,(H,31,36,37)/t21-,25?/m0/s1
• InChIKey: IYOHXYKUCYLOKW-BWDMCYIDSA-N
• XLogP: 3.23
• TPSA: 126.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156501069) is 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-n2c(C)cc(C(=O)N3CCCC[C@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2C)no1.

What is the InChIKey of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IYOHXYKUCYLOKW-BWDMCYIDSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-17-12-24(19(3)35(17)26-13-18(2)41-32-26)30(39)33-11-5-4-6-21(33)16-40-22-7-8-23-20(14-22)15-34(29(23)38)25-9-10-27(36)31-28(25)37/h7-8,12-14,21,25H,4-6,9-11,15-16H2,1-3H3,(H,31,36,37)/t21-,25?/m0/s1.

What are the key properties of 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 559.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2S)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156501069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).