methyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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

C41H41ClFN7O6S — CID 137385274

IUPACmethyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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)N6CCC(CO)CC6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C41H41ClFN7O6S/c1-55-40(53)35-34(45-37(38-44-14-19-57-38)46-36(35)32-11-4-27(43)20-33(32)42)23-47-17-18-49-29(21-47)22-50(41(49)54)28-5-9-31(10-6-28)56-30-7-2-26(3-8-30)39(52)48-15-12-25(24-51)13-16-48/h2-11,14,19-20,25,29,36,51H,12-13,15-18,21-24H2,1H3,(H,45,46)/t29-,36-/m0/s1
InChIKeyWKGKMQFOUJXZHV-IVUOSGLUSA-N
MW814.34 g/mol
LogP5.72
Rot. Bonds10

About methyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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-[4-(hydroxymethyl)piperidine-1-carbonyl]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 137385274) has the molecular formula C41H41ClFN7O6S and a molecular weight of 814.34 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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-[4-(hydroxymethyl)piperidine-1-carbonyl]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 CID137385274
Molecular FormulaC41H41ClFN7O6S
Molecular Weight814.34 g/mol
Exact Mass813.25
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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)N6CCC(CO)CC6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C41H41ClFN7O6S/c1-55-40(53)35-34(45-37(38-44-14-19-57-38)46-36(35)32-11-4-27(43)20-33(32)42)23-47-17-18-49-29(21-47)22-50(41(49)54)28-5-9-31(10-6-28)56-30-7-2-26(3-8-30)39(52)48-15-12-25(24-51)13-16-48/h2-11,14,19-20,25,29,36,51H,12-13,15-18,21-24H2,1H3,(H,45,46)/t29-,36-/m0/s1
InChIKeyWKGKMQFOUJXZHV-IVUOSGLUSA-N
XLogP5.72
TPSA140.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.34
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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-[4-(hydroxymethyl)piperidine-1-carbonyl]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-[4-(hydroxymethyl)piperidine-1-carbonyl]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 137385274) is methyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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-[4-(hydroxymethyl)piperidine-1-carbonyl]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-[4-(hydroxymethyl)piperidine-1-carbonyl]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)N6CCC(CO)CC6)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-[4-(hydroxymethyl)piperidine-1-carbonyl]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 WKGKMQFOUJXZHV-IVUOSGLUSA-N. The full InChI is InChI=1S/C41H41ClFN7O6S/c1-55-40(53)35-34(45-37(38-44-14-19-57-38)46-36(35)32-11-4-27(43)20-33(32)42)23-47-17-18-49-29(21-47)22-50(41(49)54)28-5-9-31(10-6-28)56-30-7-2-26(3-8-30)39(52)48-15-12-25(24-51)13-16-48/h2-11,14,19-20,25,29,36,51H,12-13,15-18,21-24H2,1H3,(H,45,46)/t29-,36-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]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-[4-(hydroxymethyl)piperidine-1-carbonyl]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 814.34 g/mol, XLogP of 5.72, 10 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-[4-(hydroxymethyl)piperidine-1-carbonyl]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 137385274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).