methyl (4R)-6-[[(8S,8aR)-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

C34H36ClFN6O6S — CID 155609809

About methyl (4R)-6-[[(8S,8aR)-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)-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 (PubChem CID 155609809) has the molecular formula C34H36ClFN6O6S and a molecular weight of 711.22 g/mol. Its IUPAC name is methyl (4R)-6-[[(8S,8aR)-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.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8S,8aR)-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
• PubChem CID: 155609809
• Molecular Formula: C34H36ClFN6O6S
• Molecular Weight: 711.22 g/mol
• Exact Mass: 710.21
• IUPAC Name: methyl (4R)-6-[[(8S,8aR)-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
• SMILES: 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/C34H36ClFN6O6S/c1-34(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/h5-11,14-15,19,26-27,29H,12-13,16-18H2,1-4H3,(H,38,39)/t26-,27-,29+/m1/s1
• InChIKey: YUKXMVXMOTXYOH-QQJNOOCOSA-N
• XLogP: 4.50
• TPSA: 125.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.22
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8S,8aR)-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?

The IUPAC name of methyl (4R)-6-[[(8S,8aR)-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 (CID 155609809) is methyl (4R)-6-[[(8S,8aR)-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.

What is the SMILES notation for methyl (4R)-6-[[(8S,8aR)-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?

The canonical SMILES for methyl (4R)-6-[[(8S,8aR)-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 is 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-[[(8S,8aR)-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?

The InChIKey is YUKXMVXMOTXYOH-QQJNOOCOSA-N. The full InChI is InChI=1S/C34H36ClFN6O6S/c1-34(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/h5-11,14-15,19,26-27,29H,12-13,16-18H2,1-4H3,(H,38,39)/t26-,27-,29+/m1/s1.

What are the key properties of methyl (4R)-6-[[(8S,8aR)-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)-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 has a molecular weight of 711.22 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8S,8aR)-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 is sourced from PubChem (CID 155609809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).