benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate

C33H36BrN5O6 — CID 121455015

About benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate

benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate (PubChem CID 121455015) has the molecular formula C33H36BrN5O6 and a molecular weight of 678.58 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate
• PubChem CID: 121455015
• Molecular Formula: C33H36BrN5O6
• Molecular Weight: 678.58 g/mol
• Exact Mass: 677.18
• IUPAC Name: benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate
• SMILES: COC(=O)/C=C/[C@@H]1CC[C@@](C)(c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H36BrN5O6/c1-33(15-14-24(11-13-27(40)44-4)39(21-33)32(41)45-20-22-8-6-5-7-9-22)31-37-29(34)28-30(35-16-17-38(28)31)36-19-23-10-12-25(42-2)18-26(23)43-3/h5-13,16-18,24H,14-15,19-21H2,1-4H3,(H,35,36)/b13-11+/t24-,33-/m1/s1
• InChIKey: MZCGZODLBMVEBM-QSEDZRATSA-N
• XLogP: 5.91
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate (CID 121455015) is benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate is COC(=O)/C=C/[C@@H]1CC[C@@](C)(c2nc(Br)c3c(NCc4ccc(OC)cc4OC)nccn23)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate?

The InChIKey is MZCGZODLBMVEBM-QSEDZRATSA-N. The full InChI is InChI=1S/C33H36BrN5O6/c1-33(15-14-24(11-13-27(40)44-4)39(21-33)32(41)45-20-22-8-6-5-7-9-22)31-37-29(34)28-30(35-16-17-38(28)31)36-19-23-10-12-25(42-2)18-26(23)43-3/h5-13,16-18,24H,14-15,19-21H2,1-4H3,(H,35,36)/b13-11+/t24-,33-/m1/s1.

What are the key properties of benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate?

benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate has a molecular weight of 678.58 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 121455015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).