3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H25N7O5 — CID 167836941

About 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167836941) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167836941
• Molecular Formula: C24H25N7O5
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.19
• IUPAC Name: 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CC2CN(C(=O)c3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)nn3)CCN2C1=O
• InChI: InChI=1S/C24H25N7O5/c1-13-8-16-11-28(6-7-29(16)22(13)34)24(36)18-12-31(27-26-18)15-3-2-14-10-30(23(35)17(14)9-15)19-4-5-20(32)25-21(19)33/h2-3,9,12-13,16,19H,4-8,10-11H2,1H3,(H,25,32,33)
• InChIKey: SEGJRPOLWQQDMJ-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 137.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	-0.28
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-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167836941) is 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CC2CN(C(=O)c3cn(-c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)nn3)CCN2C1=O.

What is the InChIKey of 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SEGJRPOLWQQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5/c1-13-8-16-11-28(6-7-29(16)22(13)34)24(36)18-12-31(27-26-18)15-3-2-14-10-30(23(35)17(14)9-15)19-4-5-20(32)25-21(19)33/h2-3,9,12-13,16,19H,4-8,10-11H2,1H3,(H,25,32,33).

What are the key properties of 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.51 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167836941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).