[(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C25H25N5O3 — CID 46204564

About [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 46204564) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 46204564
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3nccc4ccccc34)OC[C@@H]2C)c1
• InChI: InChI=1S/C25H25N5O3/c1-17-7-8-23(30-27-11-12-28-30)22(13-17)25(31)29-14-20(32-15-18(29)2)16-33-24-21-6-4-3-5-19(21)9-10-26-24/h3-13,18,20H,14-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: HIYMXVSQZFCQBY-AZUAARDMSA-N
• XLogP: 3.43
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 46204564) is [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3nccc4ccccc34)OC[C@@H]2C)c1.

What is the InChIKey of [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is HIYMXVSQZFCQBY-AZUAARDMSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-17-7-8-23(30-27-11-12-28-30)22(13-17)25(31)29-14-20(32-15-18(29)2)16-33-24-21-6-4-3-5-19(21)9-10-26-24/h3-13,18,20H,14-16H2,1-2H3/t18-,20+/m0/s1.

What are the key properties of [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 443.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46204564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).