3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid

C29H34ClFN6O5S — CID 156782302

IUPAC3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@]3(C)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C29H34ClFN6O5S/c1-5-42-25(38)20-19(33-23(24-32-9-12-43-24)34-22(20)17-7-6-8-18(31)21(17)30)13-35-10-11-37-27(41)36(16-29(37,4)15-35)14-28(2,3)26(39)40/h6-9,12,22H,5,10-11,13-16H2,1-4H3,(H,33,34)(H,39,40)/t22-,29-/m0/s1
InChIKeyONBJWSZRPNFOQR-ZTOMLWHTSA-N
MW633.15 g/mol
LogP3.77
Rot. Bonds9

About 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid

3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid (PubChem CID 156782302) has the molecular formula C29H34ClFN6O5S and a molecular weight of 633.15 g/mol. Its IUPAC name is 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid
PubChem CID156782302
Molecular FormulaC29H34ClFN6O5S
Molecular Weight633.15 g/mol
Exact Mass632.20
IUPAC Name3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@]3(C)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C29H34ClFN6O5S/c1-5-42-25(38)20-19(33-23(24-32-9-12-43-24)34-22(20)17-7-6-8-18(31)21(17)30)13-35-10-11-37-27(41)36(16-29(37,4)15-35)14-28(2,3)26(39)40/h6-9,12,22H,5,10-11,13-16H2,1-4H3,(H,33,34)(H,39,40)/t22-,29-/m0/s1
InChIKeyONBJWSZRPNFOQR-ZTOMLWHTSA-N
XLogP3.77
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.15
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154954164
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
3-[(8aS)-7-[[2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid;3-[[(8aS)-7-[[(4S)-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]oxolane-3-carboxylic acid;sulfane
CID 163672927
3-[(3aS,6aR)-1-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 163284146
3-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 146555106
3-[8a-(cyanomethyl)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-3,5,6,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154954153
ethyl 4-(2-chloro-3-fluorophenyl)-6-[(3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123153689
ethyl (4R)-6-[[(8aR)-3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118358829
4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylbutanoic acid;4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]-2,2-dimethylbutanoic acid;carbanide;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
CID 159127528
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354483
2-[7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 144914001
2-[7-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 123629154

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid (CID 156782302) is 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@]3(C)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.
What is the InChIKey of 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid?
The InChIKey is ONBJWSZRPNFOQR-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H34ClFN6O5S/c1-5-42-25(38)20-19(33-23(24-32-9-12-43-24)34-22(20)17-7-6-8-18(31)21(17)30)13-35-10-11-37-27(41)36(16-29(37,4)15-35)14-28(2,3)26(39)40/h6-9,12,22H,5,10-11,13-16H2,1-4H3,(H,33,34)(H,39,40)/t22-,29-/m0/s1.
What are the key properties of 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid?
3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid has a molecular weight of 633.15 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156782302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).