N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C23H19N5O+2 — CID 58023964

IUPACN-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NCc1nccc2ccccc12)c1[nH]c(-c2ccc[nH+]c2)[n+]2ccccc12
InChIInChI=1S/C23H17N5O/c29-23(26-15-19-18-8-2-1-6-16(18)10-12-25-19)21-20-9-3-4-13-28(20)22(27-21)17-7-5-11-24-14-17/h1-14H,15H2,(H,26,29)/p+2
InChIKeyAQTKRJSLPQZADE-UHFFFAOYSA-P
MW381.44 g/mol
LogP2.71
Rot. Bonds4

About N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023964) has the molecular formula C23H19N5O+2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023964
Molecular FormulaC23H19N5O+2
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC NameN-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NCc1nccc2ccccc12)c1[nH]c(-c2ccc[nH+]c2)[n+]2ccccc12
InChIInChI=1S/C23H17N5O/c29-23(26-15-19-18-8-2-1-6-16(18)10-12-25-19)21-20-9-3-4-13-28(20)22(27-21)17-7-5-11-24-14-17/h1-14H,15H2,(H,26,29)/p+2
InChIKeyAQTKRJSLPQZADE-UHFFFAOYSA-P
XLogP2.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-[(5-methylpyrazin-1-ium-2-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023309
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 167988720
isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
CID 161469178
N-[[3-(furan-3-yl)pyrazin-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 122162973
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
CID 119839728
N-(isoquinolin-1-ylmethyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 71899922
2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119132980
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001124
1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111635770
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 26071493

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023964) is N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NCc1nccc2ccccc12)c1[nH]c(-c2ccc[nH+]c2)[n+]2ccccc12.
What is the InChIKey of N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is AQTKRJSLPQZADE-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H17N5O/c29-23(26-15-19-18-8-2-1-6-16(18)10-12-25-19)21-20-9-3-4-13-28(20)22(27-21)17-7-5-11-24-14-17/h1-14H,15H2,(H,26,29)/p+2.
What are the key properties of N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-1-ylmethyl)-3-pyridin-1-ium-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).