[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H25N5O4 — CID 87055132

IUPAC[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1CO
InChIInChI=1S/C22H25N5O4/c1-15-7-8-16(31-21-18(14-28)20(30-2)9-10-23-21)13-26(15)22(29)17-5-3-4-6-19(17)27-24-11-12-25-27/h3-6,9-12,15-16,28H,7-8,13-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyIMXBGLYQVNLCSL-HZPDHXFCSA-N
MW423.47 g/mol
LogP2.24
Rot. Bonds6

About [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 87055132) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID87055132
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1CO
InChIInChI=1S/C22H25N5O4/c1-15-7-8-16(31-21-18(14-28)20(30-2)9-10-23-21)13-26(15)22(29)17-5-3-4-6-19(17)27-24-11-12-25-27/h3-6,9-12,15-16,28H,7-8,13-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyIMXBGLYQVNLCSL-HZPDHXFCSA-N
XLogP2.24
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144739519
ethyl 4-ethoxy-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 122630451
methyl 4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 123392683
methyl 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90241857
[(2R,5R)-5-(2-bromo-3-methoxyphenoxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121267920
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 118142221
[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212243
4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 123507857
[(2R,5R)-5-[[3-[(1S)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055212
[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055211
[5-[(3-fluoro-4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(1-methyltriazol-1-ium-2-yl)phenyl]methanone
CID 123562525

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 87055132) is [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is COc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1CO.
What is the InChIKey of [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is IMXBGLYQVNLCSL-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-15-7-8-16(31-21-18(14-28)20(30-2)9-10-23-21)13-26(15)22(29)17-5-3-4-6-19(17)27-24-11-12-25-27/h3-6,9-12,15-16,28H,7-8,13-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 423.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 87055132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).