N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C23H27N7O2 — CID 78162191

IUPACN-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3cccc4cc[n+]([O-])cc34)nc(OC3CCCNC3)nc12
InChIInChI=1S/C23H27N7O2/c1-15(2)19-13-26-30-21(19)27-23(32-18-7-4-9-24-12-18)28-22(30)25-11-17-6-3-5-16-8-10-29(31)14-20(16)17/h3,5-6,8,10,13-15,18,24H,4,7,9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyKPZLJKIXSMOCRH-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.78
Rot. Bonds6

About N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 78162191) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID78162191
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC NameN-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3cccc4cc[n+]([O-])cc34)nc(OC3CCCNC3)nc12
InChIInChI=1S/C23H27N7O2/c1-15(2)19-13-26-30-21(19)27-23(32-18-7-4-9-24-12-18)28-22(30)25-11-17-6-3-5-16-8-10-29(31)14-20(16)17/h3,5-6,8,10,13-15,18,24H,4,7,9,11-12H2,1-2H3,(H,25,27,28)
InChIKeyKPZLJKIXSMOCRH-UHFFFAOYSA-N
XLogP2.78
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 78162191) is N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3cccc4cc[n+]([O-])cc34)nc(OC3CCCNC3)nc12.
What is the InChIKey of N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is KPZLJKIXSMOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15(2)19-13-26-30-21(19)27-23(32-18-7-4-9-24-12-18)28-22(30)25-11-17-6-3-5-16-8-10-29(31)14-20(16)17/h3,5-6,8,10,13-15,18,24H,4,7,9,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 433.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 78162191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).