N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide

C28H29N6O2+ — CID 89389221

IUPACN-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide
SMILESC=CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)=N1
InChIInChI=1S/C28H28N6O2/c1-4-19-12-13-30-24(17-19)31-28(36)21-10-8-20(9-11-21)27-32-26(23-18-29-14-16-34(23,27)3)22-7-6-15-33(22)25(35)5-2/h5,8-14,16-18,22H,2,4,6-7,15H2,1,3H3/p+1
InChIKeyMFPVSFFNNFGYHE-UHFFFAOYSA-O
MW481.58 g/mol
LogP4.05
Rot. Bonds6

About N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide

N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide (PubChem CID 89389221) has the molecular formula C28H29N6O2+ and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide
PubChem CID89389221
Molecular FormulaC28H29N6O2+
Molecular Weight481.58 g/mol
Exact Mass481.23
IUPAC NameN-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide
SMILESC=CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)=N1
InChIInChI=1S/C28H28N6O2/c1-4-19-12-13-30-24(17-19)31-28(36)21-10-8-20(9-11-21)27-32-26(23-18-29-14-16-34(23,27)3)22-7-6-15-33(22)25(35)5-2/h5,8-14,16-18,22H,2,4,6-7,15H2,1,3H3/p+1
InChIKeyMFPVSFFNNFGYHE-UHFFFAOYSA-O
XLogP4.05
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389106
2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 89389240
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-[1-[(E)-4-methoxybut-2-enoyl]azepan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89389630
2-[4-amino-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 89389676
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 71607802
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-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 90311762
4-[4-amino-1-(1-but-2-ynoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
CID 89389262
4-[1-[1-[but-2-ynoyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 89388867
4-[1-[1-[but-2-ynyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 118025518
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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide?
The IUPAC name of N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide (CID 89389221) is N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide.
What is the SMILES notation for N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide?
The canonical SMILES for N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide is C=CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)=N1.
What is the InChIKey of N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide?
The InChIKey is MFPVSFFNNFGYHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N6O2/c1-4-19-12-13-30-24(17-19)31-28(36)21-10-8-20(9-11-21)27-32-26(23-18-29-14-16-34(23,27)3)22-7-6-15-33(22)25(35)5-2/h5,8-14,16-18,22H,2,4,6-7,15H2,1,3H3/p+1.
What are the key properties of N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide?
N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide has a molecular weight of 481.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide is sourced from PubChem (CID 89389221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).