methyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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

C35H32ClFN6O5S — CID 137385413

IUPACmethyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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(OC)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H32ClFN6O5S/c1-46-24-8-10-26(11-9-24)48-25-6-4-22(5-7-25)43-19-23-18-41(14-15-42(23)35(43)45)20-29-30(34(44)47-2)31(27-12-3-21(37)17-28(27)36)40-32(39-29)33-38-13-16-49-33/h3-13,16-17,23,31H,14-15,18-20H2,1-2H3,(H,39,40)/t23-,31-/m0/s1
InChIKeyZTEQVEPQTUFNKS-FWUCURJTSA-N
MW703.20 g/mol
LogP5.88
Rot. Bonds9

About methyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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-methoxyphenoxy)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 137385413) has the molecular formula C35H32ClFN6O5S and a molecular weight of 703.20 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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-methoxyphenoxy)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 CID137385413
Molecular FormulaC35H32ClFN6O5S
Molecular Weight703.20 g/mol
Exact Mass702.18
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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(OC)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C35H32ClFN6O5S/c1-46-24-8-10-26(11-9-24)48-25-6-4-22(5-7-25)43-19-23-18-41(14-15-42(23)35(43)45)20-29-30(34(44)47-2)31(27-12-3-21(37)17-28(27)36)40-32(39-29)33-38-13-16-49-33/h3-13,16-17,23,31H,14-15,18-20H2,1-2H3,(H,39,40)/t23-,31-/m0/s1
InChIKeyZTEQVEPQTUFNKS-FWUCURJTSA-N
XLogP5.88
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.20
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)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 137385413) is methyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)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(OC)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-methoxyphenoxy)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 ZTEQVEPQTUFNKS-FWUCURJTSA-N. The full InChI is InChI=1S/C35H32ClFN6O5S/c1-46-24-8-10-26(11-9-24)48-25-6-4-22(5-7-25)43-19-23-18-41(14-15-42(23)35(43)45)20-29-30(34(44)47-2)31(27-12-3-21(37)17-28(27)36)40-32(39-29)33-38-13-16-49-33/h3-13,16-17,23,31H,14-15,18-20H2,1-2H3,(H,39,40)/t23-,31-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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-methoxyphenoxy)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 703.20 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[4-(4-methoxyphenoxy)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 137385413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).