N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide

C24H28N6O3 — CID 121107875

About N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide

N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide (PubChem CID 121107875) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
• PubChem CID: 121107875
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
• SMILES: O=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
• InChI: InChI=1S/C24H28N6O3/c31-21-4-3-18-13-19(12-17-2-1-9-30(21)22(17)18)28-24(33)23(32)27-14-16-5-10-29(11-6-16)20-15-25-7-8-26-20/h7-8,12-13,15-16H,1-6,9-11,14H2,(H,27,32)(H,28,33)
• InChIKey: WGZYTCSZOLTRSH-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide?

The IUPAC name of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide (CID 121107875) is N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide.

What is the SMILES notation for N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide?

The canonical SMILES for N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide is O=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2.

What is the InChIKey of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide?

The InChIKey is WGZYTCSZOLTRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c31-21-4-3-18-13-19(12-17-2-1-9-30(21)22(17)18)28-24(33)23(32)27-14-16-5-10-29(11-6-16)20-15-25-7-8-26-20/h7-8,12-13,15-16H,1-6,9-11,14H2,(H,27,32)(H,28,33).

What are the key properties of N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide?

N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide has a molecular weight of 448.53 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide is sourced from PubChem (CID 121107875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).