5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C26H23N3O3 — CID 50854130

IUPAC5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2ccn(C3CCCC3)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C26H23N3O3/c30-24-23(17-19-15-16-27(18-19)20-9-7-8-10-20)25(31)29(22-13-5-2-6-14-22)26(32)28(24)21-11-3-1-4-12-21/h1-6,11-18,20H,7-10H2
InChIKeyHVFWZAVUUGXIBR-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.19
Rot. Bonds4

About 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 50854130) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
PubChem CID50854130
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2ccn(C3CCCC3)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C26H23N3O3/c30-24-23(17-19-15-16-27(18-19)20-9-7-8-10-20)25(31)29(22-13-5-2-6-14-22)26(32)28(24)21-11-3-1-4-12-21/h1-6,11-18,20H,7-10H2
InChIKeyHVFWZAVUUGXIBR-UHFFFAOYSA-N
XLogP5.19
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.19
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 50854130) is 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2ccn(C3CCCC3)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HVFWZAVUUGXIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-24-23(17-19-15-16-27(18-19)20-9-7-8-10-20)25(31)29(22-13-5-2-6-14-22)26(32)28(24)21-11-3-1-4-12-21/h1-6,11-18,20H,7-10H2.
What are the key properties of 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 425.49 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50854130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).