4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

C24H24N7O3+ — CID 89389004

IUPAC4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/C(=O)NCC1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2)=N1
InChIInChI=1S/C24H23N7O3/c1-34-14-4-6-22(32)28-15-19-20-16-26-12-13-31(20,25)23(29-19)17-7-9-18(10-8-17)24(33)30-21-5-2-3-11-27-21/h2-13,16H,14-15,25H2,1H3,(H-,27,28,30,32,33)/p+1/b6-4+
InChIKeyKRQFRWKMAOOIKT-GQCTYLIASA-O
MW458.50 g/mol
LogP1.87
Rot. Bonds8

About 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 89389004) has the molecular formula C24H24N7O3+ and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID89389004
Molecular FormulaC24H24N7O3+
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/C(=O)NCC1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2)=N1
InChIInChI=1S/C24H23N7O3/c1-34-14-4-6-22(32)28-15-19-20-16-26-12-13-31(20,25)23(29-19)17-7-9-18(10-8-17)24(33)30-21-5-2-3-11-27-21/h2-13,16H,14-15,25H2,1H3,(H-,27,28,30,32,33)/p+1/b6-4+
InChIKeyKRQFRWKMAOOIKT-GQCTYLIASA-O
XLogP1.87
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

4-[4-amino-1-[[[(E)-4-methoxybut-2-enyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 118025662
4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]azepan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89389630
4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyrimidin-2-ylbenzamide
CID 90186263
4-[4-amino-1-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methyl-N-pyridin-2-ylbenzamide
CID 90186229
4-[4-amino-1-(6-azaspiro[2.5]octan-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387365
4-[4-amino-1-[(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 90283305
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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxy-N-pyridin-2-ylbenzamide
CID 89389595
4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387667
4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
CID 89387527
4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 90186165
4-[4-amino-1-[3-(methoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387532

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (CID 89389004) is 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is COC/C=C/C(=O)NCC1=C2C=NC=C[N+]2(N)C(c2ccc(C(=O)Nc3ccccn3)cc2)=N1.
What is the InChIKey of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is KRQFRWKMAOOIKT-GQCTYLIASA-O. The full InChI is InChI=1S/C24H23N7O3/c1-34-14-4-6-22(32)28-15-19-20-16-26-12-13-31(20,25)23(29-19)17-7-9-18(10-8-17)24(33)30-21-5-2-3-11-27-21/h2-13,16H,14-15,25H2,1H3,(H-,27,28,30,32,33)/p+1/b6-4+.
What are the key properties of 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 458.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[[[(E)-4-methoxybut-2-enoyl]amino]methyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 89389004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).