3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H29N7O4 — CID 167747376

About 3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167747376) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[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-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167747376
• Molecular Formula: C25H29N7O4
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.23
• IUPAC Name: 3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CN2CCCCC2CN1C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1
• InChI: InChI=1S/C25H29N7O4/c1-15-11-29-9-3-2-4-18(29)13-30(15)25(36)20-14-32(28-27-20)17-6-5-16-12-31(24(35)19(16)10-17)21-7-8-22(33)26-23(21)34/h5-6,10,14-15,18,21H,2-4,7-9,11-13H2,1H3,(H,26,33,34)
• InChIKey: XUKRINMFGDLXCI-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 120.74 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	491.55
LogP ≤ 5	0.73
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-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[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-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167747376) is 3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[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-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[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-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CN2CCCCC2CN1C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1.

What is the InChIKey of 3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XUKRINMFGDLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-15-11-29-9-3-2-4-18(29)13-30(15)25(36)20-14-32(28-27-20)17-6-5-16-12-31(24(35)19(16)10-17)21-7-8-22(33)26-23(21)34/h5-6,10,14-15,18,21H,2-4,7-9,11-13H2,1H3,(H,26,33,34).

What are the key properties of 3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.55 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167747376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).