[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone

C49H45N9O4 — CID 144610230

About [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 144610230) has the molecular formula C49H45N9O4 and a molecular weight of 823.96 g/mol. Its IUPAC name is [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 144610230
• Molecular Formula: C49H45N9O4
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.36
• IUPAC Name: [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
• SMILES: C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-c1ncccn1.O=C(c1ccccc1-n1nccn1)N1CCCC(Oc2nccc3ccccc23)C1
• InChI: InChI=1S/C26H24N4O2.C23H21N5O2/c1-18-11-12-20(32-25-21-8-3-2-7-19(21)13-16-29-25)17-30(18)26(31)23-10-5-4-9-22(23)24-27-14-6-15-28-24;29-23(20-9-3-4-10-21(20)28-25-13-14-26-28)27-15-5-7-18(16-27)30-22-19-8-2-1-6-17(19)11-12-24-22/h2-10,13-16,18,20H,11-12,17H2,1H3;1-4,6,8-14,18H,5,7,15-16H2/t18-,20-;/m1./s1
• InChIKey: CCBQQVMBFSMALA-OVAHNPOGSA-N
• XLogP: 8.26
• TPSA: 141.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone (CID 144610230) is [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-c1ncccn1.O=C(c1ccccc1-n1nccn1)N1CCCC(Oc2nccc3ccccc23)C1.

What is the InChIKey of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is CCBQQVMBFSMALA-OVAHNPOGSA-N. The full InChI is InChI=1S/C26H24N4O2.C23H21N5O2/c1-18-11-12-20(32-25-21-8-3-2-7-19(21)13-16-29-25)17-30(18)26(31)23-10-5-4-9-22(23)24-27-14-6-15-28-24;29-23(20-9-3-4-10-21(20)28-25-13-14-26-28)27-15-5-7-18(16-27)30-22-19-8-2-1-6-17(19)11-12-24-22/h2-10,13-16,18,20H,11-12,17H2,1H3;1-4,6,8-14,18H,5,7,15-16H2/t18-,20-;/m1./s1.

What are the key properties of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?

[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 823.96 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;(3-isoquinolin-1-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 144610230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).