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

C70H76Cl2F2N12O12S2 — CID 160800379

About 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-[[(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 160800379) has the molecular formula C70H76Cl2F2N12O12S2 and a molecular weight of 1450.49 g/mol. Its IUPAC name is 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-[[(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: 160800379
• Molecular Formula: C70H76Cl2F2N12O12S2
• Molecular Weight: 1450.49 g/mol
• Exact Mass: 1448.45
• IUPAC Name: 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
• InChI: InChI=1S/2C35H38ClFN6O6S/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/h2*6-12,15-16,26-27,29H,13-14,17-19H2,1-5H3,(H,39,40)/t26-,27-,29+;26-,27-,29-/m10/s1
• InChIKey: SCZNFQDEHZMUJE-ZKGTWULGSA-N
• XLogP: 9.09
• TPSA: 251.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.49
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[[(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 160800379) is 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-[[(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-[[(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.

What is the InChIKey of 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 SCZNFQDEHZMUJE-ZKGTWULGSA-N. The full InChI is InChI=1S/2C35H38ClFN6O6S/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/h2*6-12,15-16,26-27,29H,13-14,17-19H2,1-5H3,(H,39,40)/t26-,27-,29+;26-,27-,29-/m10/s1.

What are the key properties of 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-[[(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 1450.49 g/mol, XLogP of 9.09, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 160800379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).