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

C39H37ClFN7O6S — CID 137385460

IUPACmethyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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)N6CCOCC6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C39H37ClFN7O6S/c1-52-38(50)33-32(43-35(36-42-12-19-55-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)51)26-5-9-29(10-6-26)54-28-7-2-24(3-8-28)37(49)46-15-17-53-18-16-46/h2-12,19-20,27,34H,13-18,21-23H2,1H3,(H,43,44)/t27-,34-/m0/s1
InChIKeyQAVKTQYPZGQAGA-FOPBOCKXSA-N
MW786.29 g/mol
LogP5.34
Rot. Bonds9

About methyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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-(morpholine-4-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 137385460) has the molecular formula C39H37ClFN7O6S and a molecular weight of 786.29 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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-(morpholine-4-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 CID137385460
Molecular FormulaC39H37ClFN7O6S
Molecular Weight786.29 g/mol
Exact Mass785.22
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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)N6CCOCC6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C39H37ClFN7O6S/c1-52-38(50)33-32(43-35(36-42-12-19-55-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)51)26-5-9-29(10-6-26)54-28-7-2-24(3-8-28)37(49)46-15-17-53-18-16-46/h2-12,19-20,27,34H,13-18,21-23H2,1H3,(H,43,44)/t27-,34-/m0/s1
InChIKeyQAVKTQYPZGQAGA-FOPBOCKXSA-N
XLogP5.34
TPSA129.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.29
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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-(morpholine-4-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-(morpholine-4-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 137385460) is methyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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-(morpholine-4-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-(morpholine-4-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)N6CCOCC6)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-(morpholine-4-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 QAVKTQYPZGQAGA-FOPBOCKXSA-N. The full InChI is InChI=1S/C39H37ClFN7O6S/c1-52-38(50)33-32(43-35(36-42-12-19-55-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)51)26-5-9-29(10-6-26)54-28-7-2-24(3-8-28)37(49)46-15-17-53-18-16-46/h2-12,19-20,27,34H,13-18,21-23H2,1H3,(H,43,44)/t27-,34-/m0/s1.
What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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-(morpholine-4-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 786.29 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[4-[4-(morpholine-4-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 137385460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).