1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone

C16H22IN6O+ — CID 66676532

IUPAC1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(C3=C4C=NC=C[N+]4(N)C(I)=N3)C2)CC1
InChIInChI=1S/C16H22IN6O/c1-11(24)21-3-5-22(6-4-21)13-8-12(9-13)15-14-10-19-2-7-23(14,18)16(17)20-15/h2,7,10,12-13H,3-6,8-9,18H2,1H3/q+1
InChIKeyJVCMLFHAJPACKS-UHFFFAOYSA-N
MW441.30 g/mol
LogP1.19
Rot. Bonds2

About 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone

1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone (PubChem CID 66676532) has the molecular formula C16H22IN6O+ and a molecular weight of 441.30 g/mol. Its IUPAC name is 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone
PubChem CID66676532
Molecular FormulaC16H22IN6O+
Molecular Weight441.30 g/mol
Exact Mass441.09
IUPAC Name1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(C3=C4C=NC=C[N+]4(N)C(I)=N3)C2)CC1
InChIInChI=1S/C16H22IN6O/c1-11(24)21-3-5-22(6-4-21)13-8-12(9-13)15-14-10-19-2-7-23(14,18)16(17)20-15/h2,7,10,12-13H,3-6,8-9,18H2,1H3/q+1
InChIKeyJVCMLFHAJPACKS-UHFFFAOYSA-N
XLogP1.19
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101949
1-[4-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperazin-1-yl]ethanone
CID 67363171
(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
CID 87470196
1-[4-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperazin-1-yl]ethanone;methanol
CID 71074953
1-[4-[3-(8-amino-6-iodoimidazo[1,5-a]pyrazin-3-yl)cyclobutyl]piperazin-1-yl]ethanone
CID 90751764
1-[4-[3-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)cyclobutyl]piperazin-1-yl]ethanone
CID 130348988
1-(4-cyclopentylpiperazin-1-yl)ethanone;ethane
CID 143413632
4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387449
4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118356785
1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone
CID 169448440
3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
CID 67364195
3-[4-amino-3-(6-fluoro-4-methyl-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
CID 87617306

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone (CID 66676532) is 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CC(C3=C4C=NC=C[N+]4(N)C(I)=N3)C2)CC1.
What is the InChIKey of 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone?
The InChIKey is JVCMLFHAJPACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN6O/c1-11(24)21-3-5-22(6-4-21)13-8-12(9-13)15-14-10-19-2-7-23(14,18)16(17)20-15/h2,7,10,12-13H,3-6,8-9,18H2,1H3/q+1.
What are the key properties of 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone?
1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone has a molecular weight of 441.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-amino-3-iodoimidazo[1,5-a]pyrazin-4-ium-1-yl)cyclobutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 66676532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).