(8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

C31H35FN6O6S — CID 174201413

About (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

(8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 174201413) has the molecular formula C31H35FN6O6S and a molecular weight of 638.72 g/mol. Its IUPAC name is (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
• PubChem CID: 174201413
• Molecular Formula: C31H35FN6O6S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.23
• IUPAC Name: (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(C45CC(CO)(C4)C5)C[C@@H]3[C@H]2C(=O)O)NC(c2nccs2)=NC1c1cccc(F)c1C
• InChI: InChI=1S/C31H35FN6O6S/c1-3-44-28(42)22-20(34-25(26-33-7-10-45-26)35-23(22)18-5-4-6-19(32)17(18)2)11-36-8-9-37-21(24(36)27(40)41)12-38(29(37)43)31-13-30(14-31,15-31)16-39/h4-7,10,21,23-24,39H,3,8-9,11-16H2,1-2H3,(H,34,35)(H,40,41)/t21-,23?,24+,30?,31?/m1/s1
• InChIKey: QCAUPDRVCBKSMF-ZFKJNZLMSA-N
• XLogP: 2.29
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?

The IUPAC name of (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (CID 174201413) is (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.

What is the SMILES notation for (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?

The canonical SMILES for (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(C45CC(CO)(C4)C5)C[C@@H]3[C@H]2C(=O)O)NC(c2nccs2)=NC1c1cccc(F)c1C.

What is the InChIKey of (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?

The InChIKey is QCAUPDRVCBKSMF-ZFKJNZLMSA-N. The full InChI is InChI=1S/C31H35FN6O6S/c1-3-44-28(42)22-20(34-25(26-33-7-10-45-26)35-23(22)18-5-4-6-19(32)17(18)2)11-36-8-9-37-21(24(36)27(40)41)12-38(29(37)43)31-13-30(14-31,15-31)16-39/h4-7,10,21,23-24,39H,3,8-9,11-16H2,1-2H3,(H,34,35)(H,40,41)/t21-,23?,24+,30?,31?/m1/s1.

What are the key properties of (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?

(8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 638.72 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 174201413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).