2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

C20H24N4O2 — CID 67738523

About 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 67738523) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 67738523
• Molecular Formula: C20H24N4O2
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.19
• IUPAC Name: 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1
• InChI: InChI=1S/C20H24N4O2/c1-15(2)20(26)24-11-5-10-23(12-13-24)18-8-3-7-17(22-18)19(25)16-6-4-9-21-14-16/h3-4,6-9,14-15H,5,10-13H2,1-2H3
• InChIKey: JPBSXEFPKAENBJ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 66.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (CID 67738523) is 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is CC(C)C(=O)N1CCCN(c2cccc(C(=O)c3cccnc3)n2)CC1.

What is the InChIKey of 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is JPBSXEFPKAENBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-15(2)20(26)24-11-5-10-23(12-13-24)18-8-3-7-17(22-18)19(25)16-6-4-9-21-14-16/h3-4,6-9,14-15H,5,10-13H2,1-2H3.

What are the key properties of 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?

2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[6-(pyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 67738523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).