benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate

C30H34BrN5O4 — CID 90323761

About benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate

benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 90323761) has the molecular formula C30H34BrN5O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
• PubChem CID: 90323761
• Molecular Formula: C30H34BrN5O4
• Molecular Weight: 608.54 g/mol
• Exact Mass: 607.18
• IUPAC Name: benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
• SMILES: COC[C@H]1CC[C@@H](c2nc(Br)c3c(NCc4ccc(C)cc4OC)nccn23)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H34BrN5O4/c1-20-9-10-22(25(15-20)39-3)16-33-28-26-27(31)34-29(35(26)14-13-32-28)23-11-12-24(19-38-2)36(17-23)30(37)40-18-21-7-5-4-6-8-21/h4-10,13-15,23-24H,11-12,16-19H2,1-3H3,(H,32,33)/t23-,24-/m1/s1
• InChIKey: MJOCXNXJUGKEQV-DNQXCXABSA-N
• XLogP: 5.95
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

The IUPAC name of benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate (CID 90323761) is benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

The canonical SMILES for benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate is COC[C@H]1CC[C@@H](c2nc(Br)c3c(NCc4ccc(C)cc4OC)nccn23)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

The InChIKey is MJOCXNXJUGKEQV-DNQXCXABSA-N. The full InChI is InChI=1S/C30H34BrN5O4/c1-20-9-10-22(25(15-20)39-3)16-33-28-26-27(31)34-29(35(26)14-13-32-28)23-11-12-24(19-38-2)36(17-23)30(37)40-18-21-7-5-4-6-8-21/h4-10,13-15,23-24H,11-12,16-19H2,1-3H3,(H,32,33)/t23-,24-/m1/s1.

What are the key properties of benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate?

benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 608.54 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90323761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).