[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C24H22BrN5O2 — CID 46212243

IUPAC[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccc3ccc(Br)cc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H22BrN5O2/c1-16-6-9-19(32-23-21-14-18(25)8-7-17(21)10-11-26-23)15-29(16)24(31)20-4-2-3-5-22(20)30-27-12-13-28-30/h2-5,7-8,10-14,16,19H,6,9,15H2,1H3/t16-,19-/m1/s1
InChIKeyWXOPRRKSAGFGBX-VQIMIIECSA-N
MW492.38 g/mol
LogP4.65
Rot. Bonds4

About [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46212243) has the molecular formula C24H22BrN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46212243
Molecular FormulaC24H22BrN5O2
Molecular Weight492.38 g/mol
Exact Mass491.10
IUPAC Name[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccc3ccc(Br)cc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H22BrN5O2/c1-16-6-9-19(32-23-21-14-18(25)8-7-17(21)10-11-26-23)15-29(16)24(31)20-4-2-3-5-22(20)30-27-12-13-28-30/h2-5,7-8,10-14,16,19H,6,9,15H2,1H3/t16-,19-/m1/s1
InChIKeyWXOPRRKSAGFGBX-VQIMIIECSA-N
XLogP4.65
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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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
[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055132
4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 123507857
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
ethyl 4-ethoxy-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 122630451
[(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
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
[5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123930986
[(2R,5R)-2-methyl-5-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134144793
[(2R,5R)-2-methyl-5-[[4-(oxetan-3-yloxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 78325001

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 46212243) is [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2nccc3ccc(Br)cc23)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WXOPRRKSAGFGBX-VQIMIIECSA-N. The full InChI is InChI=1S/C24H22BrN5O2/c1-16-6-9-19(32-23-21-14-18(25)8-7-17(21)10-11-26-23)15-29(16)24(31)20-4-2-3-5-22(20)30-27-12-13-28-30/h2-5,7-8,10-14,16,19H,6,9,15H2,1H3/t16-,19-/m1/s1.
What are the key properties of [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 492.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46212243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).