[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C26H27N5O2 — CID 45259004

IUPAC[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1
InChIInChI=1S/C26H27N5O2/c1-18-9-10-24(31-28-13-14-29-31)23(16-18)26(32)30-15-5-7-21(19(30)2)17-33-25-22-8-4-3-6-20(22)11-12-27-25/h3-4,6,8-14,16,19,21H,5,7,15,17H2,1-2H3/t19-,21-/m0/s1
InChIKeyOXSFCPCDXHDPHW-FPOVZHCZSA-N
MW441.54 g/mol
LogP4.44
Rot. Bonds5

About [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 45259004) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID45259004
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1
InChIInChI=1S/C26H27N5O2/c1-18-9-10-24(31-28-13-14-29-31)23(16-18)26(32)30-15-5-7-21(19(30)2)17-33-25-22-8-4-3-6-20(22)11-12-27-25/h3-4,6,8-14,16,19,21H,5,7,15,17H2,1-2H3/t19-,21-/m0/s1
InChIKeyOXSFCPCDXHDPHW-FPOVZHCZSA-N
XLogP4.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 45259004) is [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1.
What is the InChIKey of [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is OXSFCPCDXHDPHW-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-9-10-24(31-28-13-14-29-31)23(16-18)26(32)30-15-5-7-21(19(30)2)17-33-25-22-8-4-3-6-20(22)11-12-27-25/h3-4,6,8-14,16,19,21H,5,7,15,17H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 441.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 45259004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).