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

C24H25ClN3O+ — CID 58023391

IUPACN-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(-c2ccccc2Cl)[n+]2ccccc12
InChIInChI=1S/C24H24ClN3O/c25-19-6-2-1-5-18(19)22-26-21(20-7-3-4-8-28(20)22)23(29)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,27,29)/p+1
InChIKeyITBFQZUQIAUIDH-UHFFFAOYSA-O
MW406.94 g/mol
LogP4.77
Rot. Bonds3

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

N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023391) has the molecular formula C24H25ClN3O+ and a molecular weight of 406.94 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023391
Molecular FormulaC24H25ClN3O+
Molecular Weight406.94 g/mol
Exact Mass406.17
IUPAC NameN-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(-c2ccccc2Cl)[n+]2ccccc12
InChIInChI=1S/C24H24ClN3O/c25-19-6-2-1-5-18(19)22-26-21(20-7-3-4-8-28(20)22)23(29)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,27,29)/p+1
InChIKeyITBFQZUQIAUIDH-UHFFFAOYSA-O
XLogP4.77
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023391) is N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(-c2ccccc2Cl)[n+]2ccccc12.
What is the InChIKey of N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is ITBFQZUQIAUIDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClN3O/c25-19-6-2-1-5-18(19)22-26-21(20-7-3-4-8-28(20)22)23(29)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,27,29)/p+1.
What are the key properties of N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).