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

C21H26N3O+ — CID 58023528

IUPACN-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(C2CC2)[n+]2ccccc12
InChIInChI=1S/C21H25N3O/c25-20(23-21-10-13-7-14(11-21)9-15(8-13)12-21)18-17-3-1-2-6-24(17)19(22-18)16-4-5-16/h1-3,6,13-16H,4-5,7-12H2,(H,23,25)/p+1
InChIKeyXXXVUPREGXUDTE-UHFFFAOYSA-O
MW336.46 g/mol
LogP3.33
Rot. Bonds3

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

N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023528) has the molecular formula C21H26N3O+ and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023528
Molecular FormulaC21H26N3O+
Molecular Weight336.46 g/mol
Exact Mass336.21
IUPAC NameN-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(C2CC2)[n+]2ccccc12
InChIInChI=1S/C21H25N3O/c25-20(23-21-10-13-7-14(11-21)9-15(8-13)12-21)18-17-3-1-2-6-24(17)19(22-18)16-4-5-16/h1-3,6,13-16H,4-5,7-12H2,(H,23,25)/p+1
InChIKeyXXXVUPREGXUDTE-UHFFFAOYSA-O
XLogP3.33
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.33
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-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023528) is N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c(C2CC2)[n+]2ccccc12.
What is the InChIKey of N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is XXXVUPREGXUDTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O/c25-20(23-21-10-13-7-14(11-21)9-15(8-13)12-21)18-17-3-1-2-6-24(17)19(22-18)16-4-5-16/h1-3,6,13-16H,4-5,7-12H2,(H,23,25)/p+1.
What are the key properties of N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 3.33, 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-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).