N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide

C25H28N8O2 — CID 121366522

IUPACN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1c(CNC(=O)c2nc(C)n(Cc3ccc(N4CCCC4)nc3)n2)ccc2c(N)nccc12
InChIInChI=1S/C25H28N8O2/c1-16-30-24(31-33(16)15-17-5-8-21(28-13-17)32-11-3-4-12-32)25(34)29-14-18-6-7-20-19(22(18)35-2)9-10-27-23(20)26/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H2,26,27)(H,29,34)
InChIKeyXEGPGSQPJDTNCL-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.70
Rot. Bonds7

About N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 121366522) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID121366522
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC NameN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1c(CNC(=O)c2nc(C)n(Cc3ccc(N4CCCC4)nc3)n2)ccc2c(N)nccc12
InChIInChI=1S/C25H28N8O2/c1-16-30-24(31-33(16)15-17-5-8-21(28-13-17)32-11-3-4-12-32)25(34)29-14-18-6-7-20-19(22(18)35-2)9-10-27-23(20)26/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H2,26,27)(H,29,34)
InChIKeyXEGPGSQPJDTNCL-UHFFFAOYSA-N
XLogP2.70
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 121366568
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 121366427
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-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-7-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 121366335
[1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
CID 129017374
3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028
2-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 38528215
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
2-(4-butylphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 30832005
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55845306

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 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) is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide is COc1c(CNC(=O)c2nc(C)n(Cc3ccc(N4CCCC4)nc3)n2)ccc2c(N)nccc12.
What is the InChIKey of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XEGPGSQPJDTNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-16-30-24(31-33(16)15-17-5-8-21(28-13-17)32-11-3-4-12-32)25(34)29-14-18-6-7-20-19(22(18)35-2)9-10-27-23(20)26/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H2,26,27)(H,29,34).
What are the key properties of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).