[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H27N5O3 — CID 87055211

About [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 87055211) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 87055211
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: CC[C@@H](O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
• InChI: InChI=1S/C23H27N5O3/c1-3-21(29)19-8-6-12-24-22(19)31-17-11-10-16(2)27(15-17)23(30)18-7-4-5-9-20(18)28-25-13-14-26-28/h4-9,12-14,16-17,21,29H,3,10-11,15H2,1-2H3/t16-,17-,21-/m1/s1
• InChIKey: PGHHNKVCSDBQKT-CBGDNZLLSA-N
• XLogP: 3.18
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 87055211) is [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is CC[C@@H](O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.

What is the InChIKey of [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is PGHHNKVCSDBQKT-CBGDNZLLSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-21(29)19-8-6-12-24-22(19)31-17-11-10-16(2)27(15-17)23(30)18-7-4-5-9-20(18)28-25-13-14-26-28/h4-9,12-14,16-17,21,29H,3,10-11,15H2,1-2H3/t16-,17-,21-/m1/s1.

What are the key properties of [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 421.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 87055211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).