methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C44H41ClFN7O6S — CID 137385621

IUPACmethyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N(CCO)Cc6ccccc6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C44H41ClFN7O6S/c1-58-43(56)38-37(48-40(41-47-17-22-60-41)49-39(38)35-16-9-30(46)23-36(35)45)27-50-18-19-52-32(25-50)26-53(44(52)57)31-10-14-34(15-11-31)59-33-12-7-29(8-13-33)42(55)51(20-21-54)24-28-5-3-2-4-6-28/h2-17,22-23,32,39,54H,18-21,24-27H2,1H3,(H,48,49)/t32-,39-/m0/s1
InChIKeyYCUVBMLFXIVKED-GSSDHLSPSA-N
MW850.37 g/mol
LogP6.51
Rot. Bonds13

About methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137385621) has the molecular formula C44H41ClFN7O6S and a molecular weight of 850.37 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID137385621
Molecular FormulaC44H41ClFN7O6S
Molecular Weight850.37 g/mol
Exact Mass849.25
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N(CCO)Cc6ccccc6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C44H41ClFN7O6S/c1-58-43(56)38-37(48-40(41-47-17-22-60-41)49-39(38)35-16-9-30(46)23-36(35)45)27-50-18-19-52-32(25-50)26-53(44(52)57)31-10-14-34(15-11-31)59-33-12-7-29(8-13-33)42(55)51(20-21-54)24-28-5-3-2-4-6-28/h2-17,22-23,32,39,54H,18-21,24-27H2,1H3,(H,48,49)/t32-,39-/m0/s1
InChIKeyYCUVBMLFXIVKED-GSSDHLSPSA-N
XLogP6.51
TPSA140.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.37
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137385621) is methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N(CCO)Cc6ccccc6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is YCUVBMLFXIVKED-GSSDHLSPSA-N. The full InChI is InChI=1S/C44H41ClFN7O6S/c1-58-43(56)38-37(48-40(41-47-17-22-60-41)49-39(38)35-16-9-30(46)23-36(35)45)27-50-18-19-52-32(25-50)26-53(44(52)57)31-10-14-34(15-11-31)59-33-12-7-29(8-13-33)42(55)51(20-21-54)24-28-5-3-2-4-6-28/h2-17,22-23,32,39,54H,18-21,24-27H2,1H3,(H,48,49)/t32-,39-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 850.37 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[4-[4-[benzyl(2-hydroxyethyl)carbamoyl]phenoxy]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137385621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).