[3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium

C25H35N5O2+2 — CID 58023777

IUPAC[3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium
SMILESC[NH+](Cc1[nH]c(C(=O)NC23CC4CC(CC(C4)C2)C3)[n+]2ccccc12)CC1CNC(=O)C1
InChIInChI=1S/C25H33N5O2/c1-29(14-19-9-22(31)26-13-19)15-20-21-4-2-3-5-30(21)23(27-20)24(32)28-25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-19H,6-15H2,1H3,(H2,26,28,31,32)/p+2
InChIKeyOUTZTZXHOKCGQZ-UHFFFAOYSA-P
MW437.59 g/mol
LogP0.60
Rot. Bonds6

About [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium

[3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium (PubChem CID 58023777) has the molecular formula C25H35N5O2+2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium.

Molecular Properties

Compound Name[3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium
PubChem CID58023777
Molecular FormulaC25H35N5O2+2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name[3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium
SMILESC[NH+](Cc1[nH]c(C(=O)NC23CC4CC(CC(C4)C2)C3)[n+]2ccccc12)CC1CNC(=O)C1
InChIInChI=1S/C25H33N5O2/c1-29(14-19-9-22(31)26-13-19)15-20-21-4-2-3-5-30(21)23(27-20)24(32)28-25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-19H,6-15H2,1H3,(H2,26,28,31,32)/p+2
InChIKeyOUTZTZXHOKCGQZ-UHFFFAOYSA-P
XLogP0.60
TPSA82.53 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023219
N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 160825479
N-(1-adamantyl)-1-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;molecular hydrogen;2,2,2-trifluoroacetate
CID 158234552
N-(1-adamantyl)-3-cyclopropyl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023528
N-(1-adamantyl)-3-(2-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023391
N-(1-adamantyl)-6-oxo-1H-pyridine-2-carboxamide
CID 107261645
N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
CID 69007023
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
N-(1-adamantyl)-3-(3-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
CID 69005754
2-(4-acetamidophenyl)-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
CID 11304932
N-(1-adamantyl)-2-methyl-3-nitrobenzamide
CID 4003058
N-[1-(1-adamantylamino)-1-oxopropan-2-yl]benzamide
CID 146122763

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium?
The IUPAC name of [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium (CID 58023777) is [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium.
What is the SMILES notation for [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium?
The canonical SMILES for [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium is C[NH+](Cc1[nH]c(C(=O)NC23CC4CC(CC(C4)C2)C3)[n+]2ccccc12)CC1CNC(=O)C1.
What is the InChIKey of [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium?
The InChIKey is OUTZTZXHOKCGQZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H33N5O2/c1-29(14-19-9-22(31)26-13-19)15-20-21-4-2-3-5-30(21)23(27-20)24(32)28-25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-19H,6-15H2,1H3,(H2,26,28,31,32)/p+2.
What are the key properties of [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium?
[3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium has a molecular weight of 437.59 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantylcarbamoyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-yl]methyl-methyl-[(5-oxopyrrolidin-3-yl)methyl]azanium is sourced from PubChem (CID 58023777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).