5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C33H31N3O3 — CID 52936438

IUPAC5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C33H31N3O3/c1-24-22-28(25(2)36(24)29-16-10-5-11-17-29)23-30-31(37)34(20-18-26-12-6-3-7-13-26)33(39)35(32(30)38)21-19-27-14-8-4-9-15-27/h3-17,22-23H,18-21H2,1-2H3
InChIKeyPHELMHAFAONKKT-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.75
Rot. Bonds8

About 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione

5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52936438) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID52936438
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C33H31N3O3/c1-24-22-28(25(2)36(24)29-16-10-5-11-17-29)23-30-31(37)34(20-18-26-12-6-3-7-13-26)33(39)35(32(30)38)21-19-27-14-8-4-9-15-27/h3-17,22-23H,18-21H2,1-2H3
InChIKeyPHELMHAFAONKKT-UHFFFAOYSA-N
XLogP5.75
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 52936438) is 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PHELMHAFAONKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-24-22-28(25(2)36(24)29-16-10-5-11-17-29)23-30-31(37)34(20-18-26-12-6-3-7-13-26)33(39)35(32(30)38)21-19-27-14-8-4-9-15-27/h3-17,22-23H,18-21H2,1-2H3.
What are the key properties of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 517.63 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52936438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).