(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide

C₂₁H₂₆N₄O₂ — CID 121411608

About (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 121411608) has the molecular formula C₂₁H₂₆N₄O₂ and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 121411608
• Molecular Formula: C₂₁H₂₆N₄O₂
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3ncccc23)C1
• InChI: InChI=1S/C21H26N4O2/c1-13(2)20(26)21(27)24-16-9-14(3)11-25(12-16)18-7-6-15(10-22)19-17(18)5-4-8-23-19/h4-8,13-14,16,20,26H,9,11-12H2,1-3H3,(H,24,27)/t14-,16+,20-/m0/s1
• InChIKey: UBHKMWMJXZIKEV-NBQZKYEYSA-N
• XLogP: 2.45
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide (CID 121411608) is (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3ncccc23)C1.

What is the InChIKey of (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?

The InChIKey is UBHKMWMJXZIKEV-NBQZKYEYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13(2)20(26)21(27)24-16-9-14(3)11-25(12-16)18-7-6-15(10-22)19-17(18)5-4-8-23-19/h4-8,13-14,16,20,26H,9,11-12H2,1-3H3,(H,24,27)/t14-,16+,20-/m0/s1.

What are the key properties of (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 366.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 121411608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121411608 — identifiers, structure, computed properties (public domain)

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