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

C39H39ClFN7O7S — CID 137385552

IUPACmethyl (4R)-6-[[(8aS)-2-[4-[4-[bis(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)CCO)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C39H39ClFN7O7S/c1-54-38(52)33-32(43-35(36-42-12-19-56-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)53)26-5-9-29(10-6-26)55-28-7-2-24(3-8-28)37(51)46(15-17-49)16-18-50/h2-12,19-20,27,34,49-50H,13-18,21-23H2,1H3,(H,43,44)/t27-,34-/m0/s1
InChIKeyDDLAGLFEFIMNNM-FOPBOCKXSA-N
MW804.30 g/mol
LogP4.30
Rot. Bonds13

About methyl (4R)-6-[[(8aS)-2-[4-[4-[bis(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-[bis(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 137385552) has the molecular formula C39H39ClFN7O7S and a molecular weight of 804.30 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-[bis(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-[bis(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 CID137385552
Molecular FormulaC39H39ClFN7O7S
Molecular Weight804.30 g/mol
Exact Mass803.23
IUPAC Namemethyl (4R)-6-[[(8aS)-2-[4-[4-[bis(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)CCO)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C39H39ClFN7O7S/c1-54-38(52)33-32(43-35(36-42-12-19-56-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)53)26-5-9-29(10-6-26)55-28-7-2-24(3-8-28)37(51)46(15-17-49)16-18-50/h2-12,19-20,27,34,49-50H,13-18,21-23H2,1H3,(H,43,44)/t27-,34-/m0/s1
InChIKeyDDLAGLFEFIMNNM-FOPBOCKXSA-N
XLogP4.30
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.30
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl (4R)-6-[[(8aS)-2-[4-[4-[bis(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-[bis(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-[bis(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 137385552) is methyl (4R)-6-[[(8aS)-2-[4-[4-[bis(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-[bis(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-[bis(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)CCO)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-[bis(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 DDLAGLFEFIMNNM-FOPBOCKXSA-N. The full InChI is InChI=1S/C39H39ClFN7O7S/c1-54-38(52)33-32(43-35(36-42-12-19-56-36)44-34(33)30-11-4-25(41)20-31(30)40)23-45-13-14-47-27(21-45)22-48(39(47)53)26-5-9-29(10-6-26)55-28-7-2-24(3-8-28)37(51)46(15-17-49)16-18-50/h2-12,19-20,27,34,49-50H,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-[bis(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-[bis(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 804.30 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[(8aS)-2-[4-[4-[bis(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 137385552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).