2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C42H38N8O2 — CID 157168003

About 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 157168003) has the molecular formula C42H38N8O2 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 157168003
• Molecular Formula: C42H38N8O2
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.31
• IUPAC Name: 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: O=C1NCCn2c(-c3ccc(-c4ccncc4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCNCC4)cc3)nc3cccc1c32
• InChI: InChI=1S/C21H22N4O.C21H16N4O/c2*26-21-17-2-1-3-18-19(17)25(13-12-23-21)20(24-18)16-6-4-14(5-7-16)15-8-10-22-11-9-15/h1-7,15,22H,8-13H2,(H,23,26);1-11H,12-13H2,(H,23,26)
• InChIKey: ANDGWYWOOAVFJC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 157168003) is 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(-c4ccncc4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCNCC4)cc3)nc3cccc1c32.

What is the InChIKey of 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is ANDGWYWOOAVFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C21H16N4O/c2*26-21-17-2-1-3-18-19(17)25(13-12-23-21)20(24-18)16-6-4-14(5-7-16)15-8-10-22-11-9-15/h1-7,15,22H,8-13H2,(H,23,26);1-11H,12-13H2,(H,23,26).

What are the key properties of 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 686.82 g/mol, XLogP of 6.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-piperidin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-4-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 157168003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).