methyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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

C37H36ClFN6O5S — CID 137385431

IUPACmethyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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(C)(C)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C37H36ClFN6O5S/c1-37(2,48)22-4-9-26(10-5-22)50-27-11-7-24(8-12-27)45-20-25-19-43(15-16-44(25)36(45)47)21-30-31(35(46)49-3)32(28-13-6-23(39)18-29(28)38)42-33(41-30)34-40-14-17-51-34/h4-14,17-18,25,32,48H,15-16,19-21H2,1-3H3,(H,41,42)/t25-,32-/m0/s1
InChIKeyVECLDMAXXPEQDZ-UKJJDJLKSA-N
MW731.25 g/mol
LogP6.10
Rot. Bonds9

About methyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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 137385431) has the molecular formula C37H36ClFN6O5S and a molecular weight of 731.25 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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 CID137385431
Molecular FormulaC37H36ClFN6O5S
Molecular Weight731.25 g/mol
Exact Mass730.21
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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(C)(C)O)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C37H36ClFN6O5S/c1-37(2,48)22-4-9-26(10-5-22)50-27-11-7-24(8-12-27)45-20-25-19-43(15-16-44(25)36(45)47)21-30-31(35(46)49-3)32(28-13-6-23(39)18-29(28)38)42-33(41-30)34-40-14-17-51-34/h4-14,17-18,25,32,48H,15-16,19-21H2,1-3H3,(H,41,42)/t25-,32-/m0/s1
InChIKeyVECLDMAXXPEQDZ-UKJJDJLKSA-N
XLogP6.10
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.25
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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 137385431) is methyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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(C)(C)O)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-(2-hydroxypropan-2-yl)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 VECLDMAXXPEQDZ-UKJJDJLKSA-N. The full InChI is InChI=1S/C37H36ClFN6O5S/c1-37(2,48)22-4-9-26(10-5-22)50-27-11-7-24(8-12-27)45-20-25-19-43(15-16-44(25)36(45)47)21-30-31(35(46)49-3)32(28-13-6-23(39)18-29(28)38)42-33(41-30)34-40-14-17-51-34/h4-14,17-18,25,32,48H,15-16,19-21H2,1-3H3,(H,41,42)/t25-,32-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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 731.25 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[4-[4-(2-hydroxypropan-2-yl)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 137385431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).