cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

C23H27BrN4O4 — CID 121454947

About cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (PubChem CID 121454947) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
• PubChem CID: 121454947
• Molecular Formula: C23H27BrN4O4
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.12
• IUPAC Name: cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CCC[C@H](c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)C1
• InChI: InChI=1S/C23H27BrN4O4/c1-30-17-8-7-16(18(12-17)31-2)13-26-21-19-20(24)27-22(28(19)10-9-25-21)14-5-4-6-15(11-14)23(29)32-3/h7-10,12,14-15H,4-6,11,13H2,1-3H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: MIIBUJKLLARLHT-LSDHHAIUSA-N
• XLogP: 4.57
• TPSA: 86.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?

The IUPAC name of cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (CID 121454947) is cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H](c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)C1.

What is the InChIKey of cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?

The InChIKey is MIIBUJKLLARLHT-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H27BrN4O4/c1-30-17-8-7-16(18(12-17)31-2)13-26-21-19-20(24)27-22(28(19)10-9-25-21)14-5-4-6-15(11-14)23(29)32-3/h7-10,12,14-15H,4-6,11,13H2,1-3H3,(H,25,26)/t14-,15+/m0/s1.

What are the key properties of cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?

cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 503.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 121454947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).