5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile

C25H33N5O — CID 158441484

About 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile

5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile (PubChem CID 158441484) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
• PubChem CID: 158441484
• Molecular Formula: C25H33N5O
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.27
• IUPAC Name: 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
• SMILES: C[C@H]1C[C@@H](CC(=O)[C@@H](C)N2CCN(C)CC2)CN(c2ccc(C#N)c3ncccc23)C1
• InChI: InChI=1S/C25H33N5O/c1-18-13-20(14-24(31)19(2)29-11-9-28(3)10-12-29)17-30(16-18)23-7-6-21(15-26)25-22(23)5-4-8-27-25/h4-8,18-20H,9-14,16-17H2,1-3H3/t18-,19+,20-/m0/s1
• InChIKey: LYYLKODASUUBRM-ZCNNSNEGSA-N
• XLogP: 3.16
• TPSA: 63.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile (CID 158441484) is 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile is C[C@H]1C[C@@H](CC(=O)[C@@H](C)N2CCN(C)CC2)CN(c2ccc(C#N)c3ncccc23)C1.

What is the InChIKey of 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?

The InChIKey is LYYLKODASUUBRM-ZCNNSNEGSA-N. The full InChI is InChI=1S/C25H33N5O/c1-18-13-20(14-24(31)19(2)29-11-9-28(3)10-12-29)17-30(16-18)23-7-6-21(15-26)25-22(23)5-4-8-27-25/h4-8,18-20H,9-14,16-17H2,1-3H3/t18-,19+,20-/m0/s1.

What are the key properties of 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?

5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 158441484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).