methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C25H28FN3O4S — CID 124766112

IUPACmethyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C25H28FN3O4S/c1-28(2)17-9-5-15(6-10-17)21-19-20(25(27-21,13-14-34-4)24(32)33-3)23(31)29(22(19)30)18-11-7-16(26)8-12-18/h5-12,19-21,27H,13-14H2,1-4H3/t19-,20-,21+,25+/m0/s1
InChIKeySXKUDXNGNIIOFW-UPUUWEMXSA-N
MW485.58 g/mol
LogP3.01
Rot. Bonds7

About methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124766112) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124766112
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Namemethyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C25H28FN3O4S/c1-28(2)17-9-5-15(6-10-17)21-19-20(25(27-21,13-14-34-4)24(32)33-3)23(31)29(22(19)30)18-11-7-16(26)8-12-18/h5-12,19-21,27H,13-14H2,1-4H3/t19-,20-,21+,25+/m0/s1
InChIKeySXKUDXNGNIIOFW-UPUUWEMXSA-N
XLogP3.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7389475
methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109862
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217496
methyl (1R,3S,3aS,6aS)-5-(4-ethoxyphenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765343
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911700
methyl 5-ethyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217467
methyl (1R,3R,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 28686254
methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 28686253
methyl 5-benzyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11282493
methyl (1R,3S,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100882412
methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766162
methyl (1R,3R,3aR,6aS)-1-(4-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901759

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124766112) is methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is SXKUDXNGNIIOFW-UPUUWEMXSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-28(2)17-9-5-15(6-10-17)21-19-20(25(27-21,13-14-34-4)24(32)33-3)23(31)29(22(19)30)18-11-7-16(26)8-12-18/h5-12,19-21,27H,13-14H2,1-4H3/t19-,20-,21+,25+/m0/s1.
What are the key properties of methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124766112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).