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

C21H26N4O2 — CID 121411608

IUPAC(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=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
InChIKeyUBHKMWMJXZIKEV-NBQZKYEYSA-N
MW366.47 g/mol
LogP2.45
Rot. Bonds4

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 CID121411608
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=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
InChIKeyUBHKMWMJXZIKEV-NBQZKYEYSA-N
XLogP2.45
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).