ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C30H31N3O4 — CID 25321525

IUPACethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
InChIInChI=1S/C30H31N3O4/c1-5-37-29(36)30(21-9-7-6-8-10-21)25-24(26(31-30)20-13-17-22(18-14-20)32(3)4)27(34)33(28(25)35)23-15-11-19(2)12-16-23/h6-18,24-26,31H,5H2,1-4H3/t24-,25+,26-,30-/m0/s1
InChIKeyRDXWPYKGQHZTDY-TUAOVVRQSA-N
MW497.60 g/mol
LogP3.97
Rot. Bonds6

About ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25321525) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID25321525
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Nameethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
InChIInChI=1S/C30H31N3O4/c1-5-37-29(36)30(21-9-7-6-8-10-21)25-24(26(31-30)20-13-17-22(18-14-20)32(3)4)27(34)33(28(25)35)23-15-11-19(2)12-16-23/h6-18,24-26,31H,5H2,1-4H3/t24-,25+,26-,30-/m0/s1
InChIKeyRDXWPYKGQHZTDY-TUAOVVRQSA-N
XLogP3.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 651747
ethyl (1R,3R,3aR,6aS)-1-(4-hydroxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592769
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl (1S,3S,3aR,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765320
methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92557877
1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856711
methyl (1R,3S,3aR,6aR)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 51668347
5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3258976
ethyl (1S,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25322040
5-(4-acetylphenyl)-3-benzyl-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5013893
1-(4-cyanophenyl)-5-(4-ethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3841850
ethyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592767

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25321525) is ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is RDXWPYKGQHZTDY-TUAOVVRQSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-5-37-29(36)30(21-9-7-6-8-10-21)25-24(26(31-30)20-13-17-22(18-14-20)32(3)4)27(34)33(28(25)35)23-15-11-19(2)12-16-23/h6-18,24-26,31H,5H2,1-4H3/t24-,25+,26-,30-/m0/s1.
What are the key properties of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25321525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).