5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile

C29H40N6O2 — CID 118006635

About 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006635) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 118006635
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
• SMILES: CC(C)C(=O)N1CCC(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)CC1
• InChI: InChI=1S/C29H40N6O2/c1-21(2)29(36)34-11-8-24(9-12-34)33-15-13-32(14-16-33)19-25-20-35(18-22(3)37-25)27-7-6-23(17-30)28-26(27)5-4-10-31-28/h4-7,10,21-22,24-25H,8-9,11-16,18-20H2,1-3H3/t22-,25+/m1/s1
• InChIKey: XSOJIJUPGJTNMJ-RDGATRHJSA-N
• XLogP: 2.96
• TPSA: 75.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 118006635) is 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is CC(C)C(=O)N1CCC(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)CC1.

What is the InChIKey of 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

The InChIKey is XSOJIJUPGJTNMJ-RDGATRHJSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-21(2)29(36)34-11-8-24(9-12-34)33-15-13-32(14-16-33)19-25-20-35(18-22(3)37-25)27-7-6-23(17-30)28-26(27)5-4-10-31-28/h4-7,10,21-22,24-25H,8-9,11-16,18-20H2,1-3H3/t22-,25+/m1/s1.

What are the key properties of 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 504.68 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).