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

C24H27N3O4 — CID 651747

IUPACethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C24H27N3O4/c1-5-31-23(30)24(16-9-7-6-8-10-16)19-18(21(28)27(4)22(19)29)20(25-24)15-11-13-17(14-12-15)26(2)3/h6-14,18-20,25H,5H2,1-4H3
InChIKeyCAPMGBJOKQSPKQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.09
Rot. Bonds5

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

ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 651747) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID651747
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C24H27N3O4/c1-5-31-23(30)24(16-9-7-6-8-10-16)19-18(21(28)27(4)22(19)29)20(25-24)15-11-13-17(14-12-15)26(2)3/h6-14,18-20,25H,5H2,1-4H3
InChIKeyCAPMGBJOKQSPKQ-UHFFFAOYSA-N
XLogP2.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.09
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-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of 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) is ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(c2ccccc2)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CAPMGBJOKQSPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-31-23(30)24(16-9-7-6-8-10-16)19-18(21(28)27(4)22(19)29)20(25-24)15-11-13-17(14-12-15)26(2)3/h6-14,18-20,25H,5H2,1-4H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.09, 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-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 651747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).