(5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone

C24H23N5O2 — CID 46211883

IUPAC(5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CCC(Oc2cccc3cnccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H23N5O2/c1-17-9-10-19(31-23-8-4-5-18-15-25-12-11-20(18)23)16-28(17)24(30)21-6-2-3-7-22(21)29-26-13-14-27-29/h2-8,11-15,17,19H,9-10,16H2,1H3
InChIKeyHMRXGDJBJTWHMJ-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.89
Rot. Bonds4

About (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone

(5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46211883) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46211883
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1CCC(Oc2cccc3cnccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H23N5O2/c1-17-9-10-19(31-23-8-4-5-18-15-25-12-11-20(18)23)16-28(17)24(30)21-6-2-3-7-22(21)29-26-13-14-27-29/h2-8,11-15,17,19H,9-10,16H2,1H3
InChIKeyHMRXGDJBJTWHMJ-UHFFFAOYSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone (CID 46211883) is (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone is CC1CCC(Oc2cccc3cnccc23)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HMRXGDJBJTWHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-17-9-10-19(31-23-8-4-5-18-15-25-12-11-20(18)23)16-28(17)24(30)21-6-2-3-7-22(21)29-26-13-14-27-29/h2-8,11-15,17,19H,9-10,16H2,1H3.
What are the key properties of (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
(5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 413.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46211883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).