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

C29H33N6O+ — CID 118025518

IUPAC4-[1-[1-[but-2-ynyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CCN(C)C(C)C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)=N1
InChIInChI=1S/C29H32N6O/c1-6-8-17-34(4)21(3)27-25-20-30-16-18-35(25,5)28(33-27)23-10-12-24(13-11-23)29(36)32-26-19-22(9-7-2)14-15-31-26/h10-16,18-21H,7,9,17H2,1-5H3/p+1
InChIKeyILZJNLWSMHSBDW-UHFFFAOYSA-O
MW481.62 g/mol
LogP4.60
Rot. Bonds8

About 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

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 (PubChem CID 118025518) has the molecular formula C29H33N6O+ and a molecular weight of 481.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-[1-[but-2-ynyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID118025518
Molecular FormulaC29H33N6O+
Molecular Weight481.62 g/mol
Exact Mass481.27
IUPAC Name4-[1-[1-[but-2-ynyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCC#CCN(C)C(C)C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(CCC)ccn3)cc2)=N1
InChIInChI=1S/C29H32N6O/c1-6-8-17-34(4)21(3)27-25-20-30-16-18-35(25,5)28(33-27)23-10-12-24(13-11-23)29(36)32-26-19-22(9-7-2)14-15-31-26/h10-16,18-21H,7,9,17H2,1-5H3/p+1
InChIKeyILZJNLWSMHSBDW-UHFFFAOYSA-O
XLogP4.60
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCN(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-ynyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is ILZJNLWSMHSBDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N6O/c1-6-8-17-34(4)21(3)27-25-20-30-16-18-35(25,5)28(33-27)23-10-12-24(13-11-23)29(36)32-26-19-22(9-7-2)14-15-31-26/h10-16,18-21H,7,9,17H2,1-5H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 481.62 g/mol, XLogP of 4.60, 8 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-ynyl(methyl)amino]ethyl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118025518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).