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

C21H21N7O2 — CID 138585672

IUPACN-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)nn1
InChIInChI=1S/C21H21N7O2/c1-28-11-17(26-27-28)14-2-3-15-10-23-19(9-16(15)8-14)25-20(29)18-12-30-21(24-18)13-4-6-22-7-5-13/h2-3,8-13,22H,4-7H2,1H3,(H,23,25,29)
InChIKeyFSJRCJPJFMJCSL-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.74
Rot. Bonds4

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

N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide (PubChem CID 138585672) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
PubChem CID138585672
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)nn1
InChIInChI=1S/C21H21N7O2/c1-28-11-17(26-27-28)14-2-3-15-10-23-19(9-16(15)8-14)25-20(29)18-12-30-21(24-18)13-4-6-22-7-5-13/h2-3,8-13,22H,4-7H2,1H3,(H,23,25,29)
InChIKeyFSJRCJPJFMJCSL-UHFFFAOYSA-N
XLogP2.74
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide (CID 138585672) is N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide is Cn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCNCC5)n4)cc3c2)nn1.
What is the InChIKey of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
The InChIKey is FSJRCJPJFMJCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-28-11-17(26-27-28)14-2-3-15-10-23-19(9-16(15)8-14)25-20(29)18-12-30-21(24-18)13-4-6-22-7-5-13/h2-3,8-13,22H,4-7H2,1H3,(H,23,25,29).
What are the key properties of N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide?
N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-2-piperidin-4-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138585672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).