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

C26H31N3O4 — CID 653350

IUPACethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-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(c3ccccc3)C(=O)C21
InChIInChI=1S/C26H31N3O4/c1-5-16-26(25(32)33-6-2)21-20(22(27-26)17-12-14-18(15-13-17)28(3)4)23(30)29(24(21)31)19-10-8-7-9-11-19/h7-15,20-22,27H,5-6,16H2,1-4H3
InChIKeyZPFBYZXLZPIINH-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.30
Rot. Bonds7

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

ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 653350) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID653350
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-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(c3ccccc3)C(=O)C21
InChIInChI=1S/C26H31N3O4/c1-5-16-26(25(32)33-6-2)21-20(22(27-26)17-12-14-18(15-13-17)28(3)4)23(30)29(24(21)31)19-10-8-7-9-11-19/h7-15,20-22,27H,5-6,16H2,1-4H3
InChIKeyZPFBYZXLZPIINH-UHFFFAOYSA-N
XLogP3.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.30
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]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 653350) is ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-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(c3ccccc3)C(=O)C21.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is ZPFBYZXLZPIINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-16-26(25(32)33-6-2)21-20(22(27-26)17-12-14-18(15-13-17)28(3)4)23(30)29(24(21)31)19-10-8-7-9-11-19/h7-15,20-22,27H,5-6,16H2,1-4H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.30, 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]-4,6-dioxo-5-phenyl-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 653350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).