2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide

C22H23N7O2 — CID 138585585

IUPAC2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCN1CCC(c2nc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1
InChIInChI=1S/C22H23N7O2/c1-28-7-5-14(6-8-28)22-24-19(13-31-22)21(30)25-20-10-17-9-15(3-4-16(17)11-23-20)18-12-29(2)27-26-18/h3-4,9-14H,5-8H2,1-2H3,(H,23,25,30)
InChIKeyGXYLRAROOFHVTK-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.08
Rot. Bonds4

About 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide

2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138585585) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID138585585
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCN1CCC(c2nc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1
InChIInChI=1S/C22H23N7O2/c1-28-7-5-14(6-8-28)22-24-19(13-31-22)21(30)25-20-10-17-9-15(3-4-16(17)11-23-20)18-12-29(2)27-26-18/h3-4,9-14H,5-8H2,1-2H3,(H,23,25,30)
InChIKeyGXYLRAROOFHVTK-UHFFFAOYSA-N
XLogP3.08
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide (CID 138585585) is 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide is CN1CCC(c2nc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is GXYLRAROOFHVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-28-7-5-14(6-8-28)22-24-19(13-31-22)21(30)25-20-10-17-9-15(3-4-16(17)11-23-20)18-12-29(2)27-26-18/h3-4,9-14H,5-8H2,1-2H3,(H,23,25,30).
What are the key properties of 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138585585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).