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

C36H40N8O4 — CID 162678087

IUPACmethyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@@H](c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C36H40N8O4/c1-36(2,43-20-18-41(19-21-43)35(46)47-3)22-27(23-37)34(45)42-16-7-8-26(24-42)33-40-30(31-32(38)39-15-17-44(31)33)25-11-13-29(14-12-25)48-28-9-5-4-6-10-28/h4-6,9-15,17,22,26H,7-8,16,18-21,24H2,1-3H3,(H2,38,39)/b27-22-/t26-/m1/s1
InChIKeyGEOJKWANRCVCAN-SWBNBEOJSA-N
MW648.77 g/mol
LogP5.09
Rot. Bonds7

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

methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate (PubChem CID 162678087) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
PubChem CID162678087
Molecular FormulaC36H40N8O4
Molecular Weight648.77 g/mol
Exact Mass648.32
IUPAC Namemethyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@@H](c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C36H40N8O4/c1-36(2,43-20-18-41(19-21-43)35(46)47-3)22-27(23-37)34(45)42-16-7-8-26(24-42)33-40-30(31-32(38)39-15-17-44(31)33)25-11-13-29(14-12-25)48-28-9-5-4-6-10-28/h4-6,9-15,17,22,26H,7-8,16,18-21,24H2,1-3H3,(H2,38,39)/b27-22-/t26-/m1/s1
InChIKeyGEOJKWANRCVCAN-SWBNBEOJSA-N
XLogP5.09
TPSA142.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate (CID 162678087) is methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-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-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@@H](c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn34)C2)CC1.
What is the InChIKey of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
The InChIKey is GEOJKWANRCVCAN-SWBNBEOJSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-36(2,43-20-18-41(19-21-43)35(46)47-3)22-27(23-37)34(45)42-16-7-8-26(24-42)33-40-30(31-32(38)39-15-17-44(31)33)25-11-13-29(14-12-25)48-28-9-5-4-6-10-28/h4-6,9-15,17,22,26H,7-8,16,18-21,24H2,1-3H3,(H2,38,39)/b27-22-/t26-/m1/s1.
What are the key properties of methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate has a molecular weight of 648.77 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162678087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).