3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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

C29H35ClFN7O5 — CID 129056532

IUPAC3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@@H]3C2)NC(c2nccn2C)=N[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C29H35ClFN7O5/c1-5-43-26(39)22-21(15-36-10-11-38-18(13-36)14-37(28(38)42)16-29(2,3)27(40)41)33-24(25-32-8-9-35(25)4)34-23(22)19-7-6-17(31)12-20(19)30/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,33,34)(H,40,41)/t18-,23+/m0/s1
InChIKeySTAAWFZXZJKEFX-FDDCHVKYSA-N
MW616.09 g/mol
LogP2.65
Rot. Bonds9

About 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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

3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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 (PubChem CID 129056532) has the molecular formula C29H35ClFN7O5 and a molecular weight of 616.09 g/mol. Its IUPAC name is 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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.

Molecular Properties

Compound Name3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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
PubChem CID129056532
Molecular FormulaC29H35ClFN7O5
Molecular Weight616.09 g/mol
Exact Mass615.24
IUPAC Name3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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
SMILESCCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@@H]3C2)NC(c2nccn2C)=N[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C29H35ClFN7O5/c1-5-43-26(39)22-21(15-36-10-11-38-18(13-36)14-37(28(38)42)16-29(2,3)27(40)41)33-24(25-32-8-9-35(25)4)34-23(22)19-7-6-17(31)12-20(19)30/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,33,34)(H,40,41)/t18-,23+/m0/s1
InChIKeySTAAWFZXZJKEFX-FDDCHVKYSA-N
XLogP2.65
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.09
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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 with MolForge

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Related Compounds

3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-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]phenyl]-2,2-dimethylpropanoic acid
CID 138583141
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
4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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
CID 123213341
4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3,3-dimethylbutanoic acid
CID 123375548
3-[4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid
CID 155089925
5-[7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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-dimethylpentanoic acid;2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl)pentanoic acid;methane;methyl (4R)-6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 159928361
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439
1-[[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]methyl]cyclobutane-1-carboxylic acid
CID 123968389
4-[3-[7-[[4-(2-chloro-4-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]-5-fluorophenoxy]-3-fluorobenzoic acid
CID 166779449
methyl 6-(bromomethyl)-4-(2-chloro-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 129056415
3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-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]phenyl]-2,2-dimethylpropanoic acid;ethyl (4R)-6-[[(8aS)-3-oxo-2-[4-(3-oxobutyl)-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 160861596
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

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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?
The IUPAC name of 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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 129056532) is 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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.
What is the SMILES notation for 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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?
The canonical SMILES for 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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 is CCOC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@@H]3C2)NC(c2nccn2C)=N[C@@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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?
The InChIKey is STAAWFZXZJKEFX-FDDCHVKYSA-N. The full InChI is InChI=1S/C29H35ClFN7O5/c1-5-43-26(39)22-21(15-36-10-11-38-18(13-36)14-37(28(38)42)16-29(2,3)27(40)41)33-24(25-32-8-9-35(25)4)34-23(22)19-7-6-17(31)12-20(19)30/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,33,34)(H,40,41)/t18-,23+/m0/s1.
What are the key properties of 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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?
3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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 has a molecular weight of 616.09 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-7-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-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 is sourced from PubChem (CID 129056532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).