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

C26H30FN3O4 — CID 648598

IUPACethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C26H30FN3O4/c1-5-15-26(25(33)34-6-2)21-20(22(28-26)16-7-11-18(12-8-16)29(3)4)23(31)30(24(21)32)19-13-9-17(27)10-14-19/h7-14,20-22,28H,5-6,15H2,1-4H3
InChIKeyNGTFSTOWJQOHNB-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.44
Rot. Bonds7

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

ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 648598) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID648598
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C26H30FN3O4/c1-5-15-26(25(33)34-6-2)21-20(22(28-26)16-7-11-18(12-8-16)29(3)4)23(31)30(24(21)32)19-13-9-17(27)10-14-19/h7-14,20-22,28H,5-6,15H2,1-4H3
InChIKeyNGTFSTOWJQOHNB-UHFFFAOYSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.44
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-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 648598) is ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(F)cc3)C(=O)C21.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is NGTFSTOWJQOHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-5-15-26(25(33)34-6-2)21-20(22(28-26)16-7-11-18(12-8-16)29(3)4)23(31)30(24(21)32)19-13-9-17(27)10-14-19/h7-14,20-22,28H,5-6,15H2,1-4H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 3.44, 7 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-(4-fluorophenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 648598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).