3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one

C21H32N4O2 — CID 95206981

About 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one

3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one (PubChem CID 95206981) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one
• PubChem CID: 95206981
• Molecular Formula: C21H32N4O2
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.25
• IUPAC Name: 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one
• SMILES: CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCN(C)CC3)nc2)C1
• InChI: InChI=1S/C21H32N4O2/c1-16(2)13-19(26)18-5-4-8-25(15-18)21(27)17-6-7-20(22-14-17)24-11-9-23(3)10-12-24/h6-7,14,16,18H,4-5,8-13,15H2,1-3H3/t18-/m0/s1
• InChIKey: MRNVBTCMUTWDBU-SFHVURJKSA-N
• XLogP: 2.30
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one (CID 95206981) is 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one is CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCN(C)CC3)nc2)C1.

What is the InChIKey of 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one?

The InChIKey is MRNVBTCMUTWDBU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-16(2)13-19(26)18-5-4-8-25(15-18)21(27)17-6-7-20(22-14-17)24-11-9-23(3)10-12-24/h6-7,14,16,18H,4-5,8-13,15H2,1-3H3/t18-/m0/s1.

What are the key properties of 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one?

3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one has a molecular weight of 372.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one is sourced from PubChem (CID 95206981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).