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

C23H27N5O3 — CID 87055211

IUPAC[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC[C@@H](O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=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
InChIKeyPGHHNKVCSDBQKT-CBGDNZLLSA-N
MW421.50 g/mol
LogP3.18
Rot. Bonds6

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 CID87055211
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC[C@@H](O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=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
InChIKeyPGHHNKVCSDBQKT-CBGDNZLLSA-N
XLogP3.18
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).