N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide

C23H18N6O2 — CID 91893558

IUPACN-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)c4nccc5ccccc45)n3n2)cc1
InChIInChI=1S/C23H18N6O2/c1-31-17-8-6-16(7-9-17)19-10-11-20-26-27-21(29(20)28-19)14-25-23(30)22-18-5-3-2-4-15(18)12-13-24-22/h2-13H,14H2,1H3,(H,25,30)
InChIKeyPUMKHDYQWKQWMT-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.28
Rot. Bonds5

About N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide

N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide (PubChem CID 91893558) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide
PubChem CID91893558
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC NameN-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)c4nccc5ccccc45)n3n2)cc1
InChIInChI=1S/C23H18N6O2/c1-31-17-8-6-16(7-9-17)19-10-11-20-26-27-21(29(20)28-19)14-25-23(30)22-18-5-3-2-4-15(18)12-13-24-22/h2-13H,14H2,1H3,(H,25,30)
InChIKeyPUMKHDYQWKQWMT-UHFFFAOYSA-N
XLogP3.28
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide (CID 91893558) is N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide is COc1ccc(-c2ccc3nnc(CNC(=O)c4nccc5ccccc45)n3n2)cc1.
What is the InChIKey of N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide?
The InChIKey is PUMKHDYQWKQWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-31-17-8-6-16(7-9-17)19-10-11-20-26-27-21(29(20)28-19)14-25-23(30)22-18-5-3-2-4-15(18)12-13-24-22/h2-13H,14H2,1H3,(H,25,30).
What are the key properties of N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide?
N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide has a molecular weight of 410.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 91893558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).