methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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

C37H37ClFN7O4S2 — CID 162157619

About methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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 162157619) has the molecular formula C37H37ClFN7O4S2 and a molecular weight of 762.33 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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: 162157619
• Molecular Formula: C37H37ClFN7O4S2
• Molecular Weight: 762.33 g/mol
• Exact Mass: 761.20
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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: C=C(O)C(C)(C)Cc1ccc(-c2csc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)n2)cc1
• InChI: InChI=1S/C37H37ClFN7O4S2/c1-21(47)37(2,3)16-22-5-7-23(8-6-22)29-20-52-35(42-29)46-18-25-17-44(12-13-45(25)36(46)49)19-28-30(34(48)50-4)31(26-10-9-24(39)15-27(26)38)43-32(41-28)33-40-11-14-51-33/h5-11,14-15,20,25,31,47H,1,12-13,16-19H2,2-4H3,(H,41,43)/t25-,31-/m0/s1
• InChIKey: ZQNYDKUYWZLXOV-FKAPRUDGSA-N
• XLogP: 6.84
• TPSA: 123.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.33
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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 162157619) is methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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 C=C(O)C(C)(C)Cc1ccc(-c2csc(N3C[C@@H]4CN(CC5=C(C(=O)OC)[C@H](c6ccc(F)cc6Cl)N=C(c6nccs6)N5)CCN4C3=O)n2)cc1.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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 ZQNYDKUYWZLXOV-FKAPRUDGSA-N. The full InChI is InChI=1S/C37H37ClFN7O4S2/c1-21(47)37(2,3)16-22-5-7-23(8-6-22)29-20-52-35(42-29)46-18-25-17-44(12-13-45(25)36(46)49)19-28-30(34(48)50-4)31(26-10-9-24(39)15-27(26)38)43-32(41-28)33-40-11-14-51-33/h5-11,14-15,20,25,31,47H,1,12-13,16-19H2,2-4H3,(H,41,43)/t25-,31-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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 762.33 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[4-[4-(3-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-1,3-thiazol-2-yl]-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 162157619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).