methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate

C36H39FN8O4 — CID 140930558

About methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate

methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate (PubChem CID 140930558) has the molecular formula C36H39FN8O4 and a molecular weight of 666.76 g/mol. Its IUPAC name is methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
• PubChem CID: 140930558
• Molecular Formula: C36H39FN8O4
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.31
• IUPAC Name: methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]/C(=C\C(C)(C)N1CCN(C(=O)OC)CC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1
• InChI: InChI=1S/C36H39FN8O4/c1-36(2,44-19-17-42(18-20-44)35(47)48-4)22-29(39-3)34(46)43-15-8-9-24(23-43)33-41-30(31-32(38)40-14-16-45(31)33)27-13-12-26(21-28(27)37)49-25-10-6-5-7-11-25/h5-7,10-14,16,21-22,24H,8-9,15,17-20,23H2,1-2,4H3,(H2,38,40)/b29-22-/t24-/m1/s1
• InChIKey: VKJBQSRLQUPQCT-DJZNWEJSSA-N
• XLogP: 5.58
• TPSA: 122.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate (CID 140930558) is methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate is [C-]#[N+]/C(=C\C(C)(C)N1CCN(C(=O)OC)CC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1.

What is the InChIKey of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?

The InChIKey is VKJBQSRLQUPQCT-DJZNWEJSSA-N. The full InChI is InChI=1S/C36H39FN8O4/c1-36(2,44-19-17-42(18-20-44)35(47)48-4)22-29(39-3)34(46)43-15-8-9-24(23-43)33-41-30(31-32(38)40-14-16-45(31)33)27-13-12-26(21-28(27)37)49-25-10-6-5-7-11-25/h5-7,10-14,16,21-22,24H,8-9,15,17-20,23H2,1-2,4H3,(H2,38,40)/b29-22-/t24-/m1/s1.

What are the key properties of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?

methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate has a molecular weight of 666.76 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140930558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).