3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid

C30H35FN6O6S — CID 154954158

About 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid

3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid (PubChem CID 154954158) has the molecular formula C30H35FN6O6S and a molecular weight of 626.71 g/mol. Its IUPAC name is 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid
• PubChem CID: 154954158
• Molecular Formula: C30H35FN6O6S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.23
• IUPAC Name: 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)COC4)CC3(C)C2)NC(c2nccs2)=NC1c1cccc(F)c1C
• InChI: InChI=1S/C30H35FN6O6S/c1-4-43-26(38)22-21(33-24(25-32-8-11-44-25)34-23(22)19-6-5-7-20(31)18(19)2)12-35-9-10-37-28(41)36(14-29(37,3)13-35)15-30(27(39)40)16-42-17-30/h5-8,11,23H,4,9-10,12-17H2,1-3H3,(H,33,34)(H,39,40)
• InChIKey: VNWYJRGJJUNPOL-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid?

The IUPAC name of 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid (CID 154954158) is 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid.

What is the SMILES notation for 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid?

The canonical SMILES for 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)COC4)CC3(C)C2)NC(c2nccs2)=NC1c1cccc(F)c1C.

What is the InChIKey of 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid?

The InChIKey is VNWYJRGJJUNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O6S/c1-4-43-26(38)22-21(33-24(25-32-8-11-44-25)34-23(22)19-6-5-7-20(31)18(19)2)12-35-9-10-37-28(41)36(14-29(37,3)13-35)15-30(27(39)40)16-42-17-30/h5-8,11,23H,4,9-10,12-17H2,1-3H3,(H,33,34)(H,39,40).

What are the key properties of 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid?

3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid has a molecular weight of 626.71 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 154954158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).