methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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

C104H112Cl3F3N18O18S3 — CID 159367181

About methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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 159367181) has the molecular formula C104H112Cl3F3N18O18S3 and a molecular weight of 2161.70 g/mol. Its IUPAC name is methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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: 159367181
• Molecular Formula: C104H112Cl3F3N18O18S3
• Molecular Weight: 2161.70 g/mol
• Exact Mass: 2158.66
• IUPAC Name: methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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[C@@H]1[C@H]2CN(c3ccc(C(C)(C)C(=O)OC)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.COC[C@H]1[C@@H]2CN(c3ccc(C(C)(C)C(=O)OC)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.COC[C@H]1[C@@H]2CN(c3ccc(C(C)(C)OC=O)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1
• InChI: InChI=1S/2C35H38ClFN6O6S.C34H36ClFN6O6S/c2*1-35(2,33(45)49-5)20-6-9-22(10-7-20)43-18-26-27(19-47-3)41(13-14-42(26)34(43)46)17-25-28(32(44)48-4)29(23-11-8-21(37)16-24(23)36)40-30(39-25)31-38-12-15-50-31;1-34(2,48-19-43)20-5-8-22(9-6-20)42-17-26-27(18-46-3)40(12-13-41(26)33(42)45)16-25-28(32(44)47-4)29(23-10-7-21(36)15-24(23)35)39-30(38-25)31-37-11-14-49-31/h2*6-12,15-16,26-27,29H,13-14,17-19H2,1-5H3,(H,39,40);5-11,14-15,19,26-27,29H,12-13,16-18H2,1-4H3,(H,38,39)/t26-,27-,29+;2*26-,27-,29-/m100/s1
• InChIKey: LJGVWVPSHVGYDU-AWWHPDEVSA-N
• XLogP: 13.59
• TPSA: 377.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.70
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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 159367181) is methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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[C@@H]1[C@H]2CN(c3ccc(C(C)(C)C(=O)OC)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.COC[C@H]1[C@@H]2CN(c3ccc(C(C)(C)C(=O)OC)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.COC[C@H]1[C@@H]2CN(c3ccc(C(C)(C)OC=O)cc3)C(=O)N2CCN1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.

What is the InChIKey of methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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 LJGVWVPSHVGYDU-AWWHPDEVSA-N. The full InChI is InChI=1S/2C35H38ClFN6O6S.C34H36ClFN6O6S/c2*1-35(2,33(45)49-5)20-6-9-22(10-7-20)43-18-26-27(19-47-3)41(13-14-42(26)34(43)46)17-25-28(32(44)48-4)29(23-11-8-21(37)16-24(23)36)40-30(39-25)31-38-12-15-50-31;1-34(2,48-19-43)20-5-8-22(9-6-20)42-17-26-27(18-46-3)40(12-13-41(26)33(42)45)16-25-28(32(44)47-4)29(23-10-7-21(36)15-24(23)35)39-30(38-25)31-37-11-14-49-31/h2*6-12,15-16,26-27,29H,13-14,17-19H2,1-5H3,(H,39,40);5-11,14-15,19,26-27,29H,12-13,16-18H2,1-4H3,(H,38,39)/t26-,27-,29+;2*26-,27-,29-/m100/s1.

What are the key properties of methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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 2161.70 g/mol, XLogP of 13.59, 31 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8R,8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-8-(methoxymethyl)-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-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-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 159367181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).