N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C26H26N8O — CID 121366342

IUPACN-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1c(CNC(=O)c2nc(C)n(Cc3ccc(Cn4cccn4)cc3)n2)ccc2c(N)nccc12
InChIInChI=1S/C26H26N8O/c1-17-21(8-9-23-22(17)10-12-28-24(23)27)14-29-26(35)25-31-18(2)34(32-25)16-20-6-4-19(5-7-20)15-33-13-3-11-30-33/h3-13H,14-16H2,1-2H3,(H2,27,28)(H,29,35)
InChIKeyXGCZFUCDZOPTBI-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.25
Rot. Bonds7

About N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 121366342) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID121366342
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC NameN-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1c(CNC(=O)c2nc(C)n(Cc3ccc(Cn4cccn4)cc3)n2)ccc2c(N)nccc12
InChIInChI=1S/C26H26N8O/c1-17-21(8-9-23-22(17)10-12-28-24(23)27)14-29-26(35)25-31-18(2)34(32-25)16-20-6-4-19(5-7-20)15-33-13-3-11-30-33/h3-13H,14-16H2,1-2H3,(H2,27,28)(H,29,35)
InChIKeyXGCZFUCDZOPTBI-UHFFFAOYSA-N
XLogP3.25
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 121366342) is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is Cc1c(CNC(=O)c2nc(C)n(Cc3ccc(Cn4cccn4)cc3)n2)ccc2c(N)nccc12.
What is the InChIKey of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XGCZFUCDZOPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-17-21(8-9-23-22(17)10-12-28-24(23)27)14-29-26(35)25-31-18(2)34(32-25)16-20-6-4-19(5-7-20)15-33-13-3-11-30-33/h3-13H,14-16H2,1-2H3,(H2,27,28)(H,29,35).
What are the key properties of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).