methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C72H67Cl2F2N13O6S2 — CID 159157867

About methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 159157867) has the molecular formula C72H67Cl2F2N13O6S2 and a molecular weight of 1383.45 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 159157867
• Molecular Formula: C72H67Cl2F2N13O6S2
• Molecular Weight: 1383.45 g/mol
• Exact Mass: 1381.41
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3CN(Cc4ccc(-c5ccc(CO)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.[C-]#[N+]c1ccc(-c2ccc(CN3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)cc2)cc1
• InChI: InChI=1S/C36H31ClFN7O3S.C36H36ClFN6O3S/c1-39-26-10-7-24(8-11-26)23-5-3-22(4-6-23)18-44-20-27-19-43(14-15-45(27)36(44)47)21-30-31(35(46)48-2)32(28-12-9-25(38)17-29(28)37)42-33(41-30)34-40-13-16-49-34;1-47-36(46)32-31(40-34(35-39-12-15-48-35)41-33(32)29-11-10-27(38)16-30(29)37)20-42-13-14-44-22-43(19-28(44)18-42)17-23-2-6-25(7-3-23)26-8-4-24(21-45)5-9-26/h3-13,16-17,27,32H,14-15,18-21H2,2H3,(H,41,42);2-12,15-16,28,33,45H,13-14,17-22H2,1H3,(H,40,41)/t27-,32-;28-,33-/m00/s1
• InChIKey: KKCRLOLARDGUFS-LSTJHXTKSA-N
• XLogP: 11.37
• TPSA: 188.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.45
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 159157867) is methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3CN(Cc4ccc(-c5ccc(CO)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.[C-]#[N+]c1ccc(-c2ccc(CN3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)cc2)cc1.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KKCRLOLARDGUFS-LSTJHXTKSA-N. The full InChI is InChI=1S/C36H31ClFN7O3S.C36H36ClFN6O3S/c1-39-26-10-7-24(8-11-26)23-5-3-22(4-6-23)18-44-20-27-19-43(14-15-45(27)36(44)47)21-30-31(35(46)48-2)32(28-12-9-25(38)17-29(28)37)42-33(41-30)34-40-13-16-49-34;1-47-36(46)32-31(40-34(35-39-12-15-48-35)41-33(32)29-11-10-27(38)16-30(29)37)20-42-13-14-44-22-43(19-28(44)18-42)17-23-2-6-25(7-3-23)26-8-4-24(21-45)5-9-26/h3-13,16-17,27,32H,14-15,18-21H2,2H3,(H,41,42);2-12,15-16,28,33,45H,13-14,17-22H2,1H3,(H,40,41)/t27-,32-;28-,33-/m00/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1383.45 g/mol, XLogP of 11.37, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[[4-(4-isocyanophenyl)phenyl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 159157867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).