1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide

C21H19N5O2 — CID 91641017

IUPAC1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
SMILESCC(C)c1nc(NC(=O)c2cn(-c3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C21H19N5O2/c1-13(2)18-22-21(25-24-18)23-19(27)17-12-26(14-8-4-3-5-9-14)20(28)16-11-7-6-10-15(16)17/h3-13H,1-2H3,(H2,22,23,24,25,27)
InChIKeyNFQPTADFFMGCSA-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.48
Rot. Bonds4

About 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide

1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide (PubChem CID 91641017) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
PubChem CID91641017
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
SMILESCC(C)c1nc(NC(=O)c2cn(-c3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C21H19N5O2/c1-13(2)18-22-21(25-24-18)23-19(27)17-12-26(14-8-4-3-5-9-14)20(28)16-11-7-6-10-15(16)17/h3-13H,1-2H3,(H2,22,23,24,25,27)
InChIKeyNFQPTADFFMGCSA-UHFFFAOYSA-N
XLogP3.48
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide (CID 91641017) is 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide is CC(C)c1nc(NC(=O)c2cn(-c3ccccc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
The InChIKey is NFQPTADFFMGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13(2)18-22-21(25-24-18)23-19(27)17-12-26(14-8-4-3-5-9-14)20(28)16-11-7-6-10-15(16)17/h3-13H,1-2H3,(H2,22,23,24,25,27).
What are the key properties of 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide?
1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 91641017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).