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

C28H35N3O5 — CID 649769

IUPACethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-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(OCC)cc3)C(=O)C21
InChIInChI=1S/C28H35N3O5/c1-6-17-28(27(34)36-8-3)23-22(24(29-28)18-9-11-19(12-10-18)30(4)5)25(32)31(26(23)33)20-13-15-21(16-14-20)35-7-2/h9-16,22-24,29H,6-8,17H2,1-5H3
InChIKeyLEGPEBKOBIHWOJ-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.70
Rot. Bonds9

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

ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 649769) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-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-ethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID649769
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-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(OCC)cc3)C(=O)C21
InChIInChI=1S/C28H35N3O5/c1-6-17-28(27(34)36-8-3)23-22(24(29-28)18-9-11-19(12-10-18)30(4)5)25(32)31(26(23)33)20-13-15-21(16-14-20)35-7-2/h9-16,22-24,29H,6-8,17H2,1-5H3
InChIKeyLEGPEBKOBIHWOJ-UHFFFAOYSA-N
XLogP3.70
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.70
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-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-ethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 649769) is ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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(OCC)cc3)C(=O)C21.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is LEGPEBKOBIHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-6-17-28(27(34)36-8-3)23-22(24(29-28)18-9-11-19(12-10-18)30(4)5)25(32)31(26(23)33)20-13-15-21(16-14-20)35-7-2/h9-16,22-24,29H,6-8,17H2,1-5H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 649769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).