3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one

C27H34N4O2 — CID 45176521

About 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one

3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one (PubChem CID 45176521) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
• PubChem CID: 45176521
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
• SMILES: Cc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(c3ccccn3)CC2)cc1
• InChI: InChI=1S/C27H34N4O2/c1-21-5-7-22(8-6-21)9-10-25(32)30-14-11-27(12-15-30)20-23(27)26(33)31-18-16-29(17-19-31)24-4-2-3-13-28-24/h2-8,13,23H,9-12,14-20H2,1H3
• InChIKey: HVFADKFZTXZUIV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?

The IUPAC name of 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one (CID 45176521) is 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one.

What is the SMILES notation for 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?

The canonical SMILES for 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC3(CC2)CC3C(=O)N2CCN(c3ccccn3)CC2)cc1.

What is the InChIKey of 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?

The InChIKey is HVFADKFZTXZUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-21-5-7-22(8-6-21)9-10-25(32)30-14-11-27(12-15-30)20-23(27)26(33)31-18-16-29(17-19-31)24-4-2-3-13-28-24/h2-8,13,23H,9-12,14-20H2,1H3.

What are the key properties of 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one?

3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one has a molecular weight of 446.60 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one is sourced from PubChem (CID 45176521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).