[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C25H25N5O3 — CID 46212296

IUPAC[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc12
InChIInChI=1S/C25H25N5O3/c1-17-11-12-18(33-24-20-8-4-3-7-19(20)23(32-2)15-26-24)16-29(17)25(31)21-9-5-6-10-22(21)30-27-13-14-28-30/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17-,18-/m1/s1
InChIKeyXJCZLPCRYACTDC-QZTJIDSGSA-N
MW443.51 g/mol
LogP3.90
Rot. Bonds5

About [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46212296) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46212296
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc12
InChIInChI=1S/C25H25N5O3/c1-17-11-12-18(33-24-20-8-4-3-7-19(20)23(32-2)15-26-24)16-29(17)25(31)21-9-5-6-10-22(21)30-27-13-14-28-30/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17-,18-/m1/s1
InChIKeyXJCZLPCRYACTDC-QZTJIDSGSA-N
XLogP3.90
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 46212296) is [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is COc1cnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc12.
What is the InChIKey of [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XJCZLPCRYACTDC-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-17-11-12-18(33-24-20-8-4-3-7-19(20)23(32-2)15-26-24)16-29(17)25(31)21-9-5-6-10-22(21)30-27-13-14-28-30/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 443.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46212296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).