benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate

C42H41F3N7O6+ — CID 90302904

About benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate

benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 90302904) has the molecular formula C42H41F3N7O6+ and a molecular weight of 796.83 g/mol. Its IUPAC name is benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate
• PubChem CID: 90302904
• Molecular Formula: C42H41F3N7O6+
• Molecular Weight: 796.83 g/mol
• Exact Mass: 796.31
• IUPAC Name: benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate
• SMILES: COc1ccc(CN[N+]23C=CN=CC2=C(C2CCC(CO)N(C(=O)OCc4ccccc4)C2)N=C3c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(OC)c1
• InChI: InChI=1S/C42H40F3N7O6/c1-56-34-15-13-30(36(21-34)57-2)22-48-52-19-18-46-23-35(52)38(31-12-14-33(25-53)51(24-31)41(55)58-26-27-6-4-3-5-7-27)50-39(52)28-8-10-29(11-9-28)40(54)49-37-20-32(16-17-47-37)42(43,44)45/h3-11,13,15-21,23,31,33,48,53H,12,14,22,24-26H2,1-2H3/p+1
• InChIKey: ZYEDBGRLKCWYIE-UHFFFAOYSA-O
• XLogP: 6.83
• TPSA: 146.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.83
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?

The IUPAC name of benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate (CID 90302904) is benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?

The canonical SMILES for benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate is COc1ccc(CN[N+]23C=CN=CC2=C(C2CCC(CO)N(C(=O)OCc4ccccc4)C2)N=C3c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(OC)c1.

What is the InChIKey of benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?

The InChIKey is ZYEDBGRLKCWYIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H40F3N7O6/c1-56-34-15-13-30(36(21-34)57-2)22-48-52-19-18-46-23-35(52)38(31-12-14-33(25-53)51(24-31)41(55)58-26-27-6-4-3-5-7-27)50-39(52)28-8-10-29(11-9-28)40(54)49-37-20-32(16-17-47-37)42(43,44)45/h3-11,13,15-21,23,31,33,48,53H,12,14,22,24-26H2,1-2H3/p+1.

What are the key properties of benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate?

benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 796.83 g/mol, XLogP of 6.83, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90302904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).