methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate

C37H39FN6O6 — CID 163207734

IUPACmethyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)CC1
InChIInChI=1S/C37H39FN6O6/c1-47-28-11-9-26(31(20-28)49-3)22-40-34-33-32(42-37(44(33)18-15-39-34)43-16-13-25(14-17-43)36(46)50-4)24-7-5-23(6-8-24)21-41-35(45)29-19-27(38)10-12-30(29)48-2/h5-12,15,18-20,25H,13-14,16-17,21-22H2,1-4H3,(H,39,40)(H,41,45)
InChIKeyIEYXTHQAICMLLT-UHFFFAOYSA-N
MW682.75 g/mol
LogP5.49
Rot. Bonds12

About methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate

methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate (PubChem CID 163207734) has the molecular formula C37H39FN6O6 and a molecular weight of 682.75 g/mol. Its IUPAC name is methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate
PubChem CID163207734
Molecular FormulaC37H39FN6O6
Molecular Weight682.75 g/mol
Exact Mass682.29
IUPAC Namemethyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)CC1
InChIInChI=1S/C37H39FN6O6/c1-47-28-11-9-26(31(20-28)49-3)22-40-34-33-32(42-37(44(33)18-15-39-34)43-16-13-25(14-17-43)36(46)50-4)24-7-5-23(6-8-24)21-41-35(45)29-19-27(38)10-12-30(29)48-2/h5-12,15,18-20,25H,13-14,16-17,21-22H2,1-4H3,(H,39,40)(H,41,45)
InChIKeyIEYXTHQAICMLLT-UHFFFAOYSA-N
XLogP5.49
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate (CID 163207734) is methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)CC1.
What is the InChIKey of methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate?
The InChIKey is IEYXTHQAICMLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O6/c1-47-28-11-9-26(31(20-28)49-3)22-40-34-33-32(42-37(44(33)18-15-39-34)43-16-13-25(14-17-43)36(46)50-4)24-7-5-23(6-8-24)21-41-35(45)29-19-27(38)10-12-30(29)48-2/h5-12,15,18-20,25H,13-14,16-17,21-22H2,1-4H3,(H,39,40)(H,41,45).
What are the key properties of methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate?
methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate has a molecular weight of 682.75 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 163207734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).