N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C26H26N8O — CID 121366335

IUPACN-[(1-amino-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc2c(N)nccc2cc1CNC(=O)c1nc(C)n(Cc2ccc(Cn3cccn3)cc2)n1
InChIInChI=1S/C26H26N8O/c1-17-12-23-21(8-10-28-24(23)27)13-22(17)14-29-26(35)25-31-18(2)34(32-25)16-20-6-4-19(5-7-20)15-33-11-3-9-30-33/h3-13H,14-16H2,1-2H3,(H2,27,28)(H,29,35)
InChIKeyKSBSYZQQJGNKBU-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.25
Rot. Bonds7

About N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 121366335) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[(1-amino-7-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-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID121366335
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC NameN-[(1-amino-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc2c(N)nccc2cc1CNC(=O)c1nc(C)n(Cc2ccc(Cn3cccn3)cc2)n1
InChIInChI=1S/C26H26N8O/c1-17-12-23-21(8-10-28-24(23)27)13-22(17)14-29-26(35)25-31-18(2)34(32-25)16-20-6-4-19(5-7-20)15-33-11-3-9-30-33/h3-13H,14-16H2,1-2H3,(H2,27,28)(H,29,35)
InChIKeyKSBSYZQQJGNKBU-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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Related Compounds

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
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 121366572
N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide
CID 121366387
N-[(1-aminoisoquinolin-6-yl)methyl]-3,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 135120929
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 121366597
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 121366522
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
CID 121366456
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366383
N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 121366302
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]imidazole-4-carboxamide
CID 121366423
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(2-methoxy-4-pyridinyl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 47019691

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-7-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-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 121366335) is N-[(1-amino-7-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-7-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-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is Cc1cc2c(N)nccc2cc1CNC(=O)c1nc(C)n(Cc2ccc(Cn3cccn3)cc2)n1.
What is the InChIKey of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is KSBSYZQQJGNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-17-12-23-21(8-10-28-24(23)27)13-22(17)14-29-26(35)25-31-18(2)34(32-25)16-20-6-4-19(5-7-20)15-33-11-3-9-30-33/h3-13H,14-16H2,1-2H3,(H2,27,28)(H,29,35).
What are the key properties of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
N-[(1-amino-7-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-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).