methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C32H32Cl2N6O5S — CID 155609818

About methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155609818) has the molecular formula C32H32Cl2N6O5S and a molecular weight of 683.62 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 155609818
• Molecular Formula: C32H32Cl2N6O5S
• Molecular Weight: 683.62 g/mol
• Exact Mass: 682.15
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C(C)(C)OC=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H32Cl2N6O5S/c1-32(2,45-18-41)19-4-7-21(8-5-19)40-16-22-15-38(11-12-39(22)31(40)43)17-25-26(30(42)44-3)27(23-9-6-20(33)14-24(23)34)37-28(36-25)29-35-10-13-46-29/h4-10,13-14,18,22,27H,11-12,15-17H2,1-3H3,(H,36,37)/t22-,27-/m0/s1
• InChIKey: VVBMKZYLSUWAIM-CUNXSJBXSA-N
• XLogP: 5.00
• TPSA: 116.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 155609818) is methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(C(C)(C)OC=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is VVBMKZYLSUWAIM-CUNXSJBXSA-N. The full InChI is InChI=1S/C32H32Cl2N6O5S/c1-32(2,45-18-41)19-4-7-21(8-5-19)40-16-22-15-38(11-12-39(22)31(40)43)17-25-26(30(42)44-3)27(23-9-6-20(33)14-24(23)34)37-28(36-25)29-35-10-13-46-29/h4-10,13-14,18,22,27H,11-12,15-17H2,1-3H3,(H,36,37)/t22-,27-/m0/s1.

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

methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 683.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[4-(2-formyloxypropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155609818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).