5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile

C₂₁H₂₅N₅O₂ — CID 122504681

About 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 122504681) has the molecular formula C₂₁H₂₅N₅O₂ and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 122504681
• Molecular Formula: C₂₁H₂₅N₅O₂
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.20
• IUPAC Name: 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCNC(=O)[C@@H]2C)O1
• InChI: InChI=1S/C21H25N5O2/c1-14-11-26(13-17(28-14)12-25-9-8-24-21(27)15(25)2)19-6-5-16(10-22)20-18(19)4-3-7-23-20/h3-7,14-15,17H,8-9,11-13H2,1-2H3,(H,24,27)/t14-,15+,17+/m1/s1
• InChIKey: KENZMKZRHCGYHW-VYDXJSESSA-N
• XLogP: 1.52
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 122504681) is 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCNC(=O)[C@@H]2C)O1.

What is the InChIKey of 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

The InChIKey is KENZMKZRHCGYHW-VYDXJSESSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-11-26(13-17(28-14)12-25-9-8-24-21(27)15(25)2)19-6-5-16(10-22)20-18(19)4-3-7-23-20/h3-7,14-15,17H,8-9,11-13H2,1-2H3,(H,24,27)/t14-,15+,17+/m1/s1.

What are the key properties of 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?

5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 122504681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122504681 — identifiers, structure, computed properties (public domain)

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