1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one

C27H38N4O — CID 45222850

About 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one

1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one (PubChem CID 45222850) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one
• PubChem CID: 45222850
• Molecular Formula: C27H38N4O
• Molecular Weight: 434.63 g/mol
• Exact Mass: 434.30
• IUPAC Name: 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one
• SMILES: Cc1cc(C)c(CN2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C
• InChI: InChI=1S/C27H38N4O/c1-21-17-23(3)25(18-22(21)2)20-29-12-6-7-24(19-29)9-10-27(32)31-15-13-30(14-16-31)26-8-4-5-11-28-26/h4-5,8,11,17-18,24H,6-7,9-10,12-16,19-20H2,1-3H3
• InChIKey: GNQCZLLNMHOYMX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one?

The IUPAC name of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one (CID 45222850) is 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one.

What is the SMILES notation for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one?

The canonical SMILES for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one is Cc1cc(C)c(CN2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C.

What is the InChIKey of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one?

The InChIKey is GNQCZLLNMHOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-21-17-23(3)25(18-22(21)2)20-29-12-6-7-24(19-29)9-10-27(32)31-15-13-30(14-16-31)26-8-4-5-11-28-26/h4-5,8,11,17-18,24H,6-7,9-10,12-16,19-20H2,1-3H3.

What are the key properties of 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one?

1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one has a molecular weight of 434.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-pyridin-2-ylpiperazin-1-yl)-3-[1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45222850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).