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

C20H27N3O4 — CID 649800

IUPACethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(C)NC(c2ccc(N(C)C)cc2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C20H27N3O4/c1-6-23-17(24)14-15(18(23)25)20(3,19(26)27-7-2)21-16(14)12-8-10-13(11-9-12)22(4)5/h8-11,14-16,21H,6-7H2,1-5H3
InChIKeyNOSSHDVZLGRGSS-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.34
Rot. Bonds5

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

ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 649800) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID649800
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(C)NC(c2ccc(N(C)C)cc2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C20H27N3O4/c1-6-23-17(24)14-15(18(23)25)20(3,19(26)27-7-2)21-16(14)12-8-10-13(11-9-12)22(4)5/h8-11,14-16,21H,6-7H2,1-5H3
InChIKeyNOSSHDVZLGRGSS-UHFFFAOYSA-N
XLogP1.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.34
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 649800) is ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(C)NC(c2ccc(N(C)C)cc2)C2C(=O)N(CC)C(=O)C21.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is NOSSHDVZLGRGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-23-17(24)14-15(18(23)25)20(3,19(26)27-7-2)21-16(14)12-8-10-13(11-9-12)22(4)5/h8-11,14-16,21H,6-7H2,1-5H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(dimethylamino)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 649800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).