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

C29H31N6O2+ — CID 89388867

IUPAC4-[1-[1-[but-2-ynoyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N(C)C(C)C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)=N1
InChIInChI=1S/C29H30N6O2/c1-6-8-21-14-15-31-25(18-21)32-29(37)23-12-10-22(11-13-23)28-33-27(20(3)34(4)26(36)9-7-2)24-19-30-16-17-35(24,28)5/h10-20H,6,8H2,1-5H3/p+1
InChIKeyBPYBKRHWAUCVNF-UHFFFAOYSA-O
MW495.61 g/mol
LogP4.13
Rot. Bonds7

About 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

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 (PubChem CID 89388867) has the molecular formula C29H31N6O2+ and a molecular weight of 495.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-[1-[but-2-ynoyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID89388867
Molecular FormulaC29H31N6O2+
Molecular Weight495.61 g/mol
Exact Mass495.25
IUPAC Name4-[1-[1-[but-2-ynoyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N(C)C(C)C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)=N1
InChIInChI=1S/C29H30N6O2/c1-6-8-21-14-15-31-25(18-21)32-29(37)23-12-10-22(11-13-23)28-33-27(20(3)34(4)26(36)9-7-2)24-19-30-16-17-35(24,28)5/h10-20H,6,8H2,1-5H3/p+1
InChIKeyBPYBKRHWAUCVNF-UHFFFAOYSA-O
XLogP4.13
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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-[(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-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 90186116
4-(4-amino-1-piperidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 89389147
4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 89387520
4-chloro-N-[4-(hydroxymethyl)-2-pyridinyl]benzamide
CID 82343541
4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 158190314
N-(4-ethyl-2-pyridinyl)-4-pyridin-3-ylbenzamide
CID 59781573
N-(4-propyl-2-pyridinyl)prop-2-enamide
CID 176981976

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC(=O)N(C)C(C)C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)=N1.
What is the InChIKey of 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?
The InChIKey is BPYBKRHWAUCVNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N6O2/c1-6-8-21-14-15-31-25(18-21)32-29(37)23-12-10-22(11-13-23)28-33-27(20(3)34(4)26(36)9-7-2)24-19-30-16-17-35(24,28)5/h10-20H,6,8H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 495.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89388867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).