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

C23H17ClN4O+2 — CID 58023740

IUPAC3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(Nc1cccc2c[nH+]ccc12)c1[nH]c(-c2cccc(Cl)c2)[n+]2ccccc12
InChIInChI=1S/C23H15ClN4O/c24-17-7-3-5-15(13-17)22-27-21(20-9-1-2-12-28(20)22)23(29)26-19-8-4-6-16-14-25-11-10-18(16)19/h1-14H,(H,26,29)/p+2
InChIKeyUUFAHYXBQJZWRS-UHFFFAOYSA-P
MW400.87 g/mol
LogP4.29
Rot. Bonds3

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

3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023740) has the molecular formula C23H17ClN4O+2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023740
Molecular FormulaC23H17ClN4O+2
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(Nc1cccc2c[nH+]ccc12)c1[nH]c(-c2cccc(Cl)c2)[n+]2ccccc12
InChIInChI=1S/C23H15ClN4O/c24-17-7-3-5-15(13-17)22-27-21(20-9-1-2-12-28(20)22)23(29)26-19-8-4-6-16-14-25-11-10-18(16)19/h1-14H,(H,26,29)/p+2
InChIKeyUUFAHYXBQJZWRS-UHFFFAOYSA-P
XLogP4.29
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023303
3-(3-chlorophenyl)-N-[(5-methylpyrazin-1-ium-2-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023309
2,5-dichloro-N-naphthalen-1-ylbenzamide
CID 2166526
1-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023569
3-(2,4-dichlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87652313
1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024028
3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87652675
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 58023825
N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023391
N-[(3-chlorophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023816
2-chloro-4-fluoro-N-naphthalen-1-ylbenzamide
CID 26087324
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023740) is 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(Nc1cccc2c[nH+]ccc12)c1[nH]c(-c2cccc(Cl)c2)[n+]2ccccc12.
What is the InChIKey of 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is UUFAHYXBQJZWRS-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H15ClN4O/c24-17-7-3-5-15(13-17)22-27-21(20-9-1-2-12-28(20)22)23(29)26-19-8-4-6-16-14-25-11-10-18(16)19/h1-14H,(H,26,29)/p+2.
What are the key properties of 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).