(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C23H25N3O4 — CID 1384184

IUPAC(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(C4CCCC4)c3C)C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-14-12-16(15(2)25(14)17-6-4-5-7-17)13-20-21(27)24-23(29)26(22(20)28)18-8-10-19(30-3)11-9-18/h8-13,17H,4-7H2,1-3H3,(H,24,27,29)/b20-13+
InChIKeyRUNIQBBELLTDFX-DEDYPNTBSA-N
MW407.47 g/mol
LogP3.90
Rot. Bonds4

About (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1384184) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1384184
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(C4CCCC4)c3C)C2=O)cc1
InChIInChI=1S/C23H25N3O4/c1-14-12-16(15(2)25(14)17-6-4-5-7-17)13-20-21(27)24-23(29)26(22(20)28)18-8-10-19(30-3)11-9-18/h8-13,17H,4-7H2,1-3H3,(H,24,27,29)/b20-13+
InChIKeyRUNIQBBELLTDFX-DEDYPNTBSA-N
XLogP3.90
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209634
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4602859
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1338996
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 5345595
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2263663
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1109660
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
[4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 5441969
(5E)-1-(4-methoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856346
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894746

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1384184) is (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(C4CCCC4)c3C)C2=O)cc1.
What is the InChIKey of (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RUNIQBBELLTDFX-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-12-16(15(2)25(14)17-6-4-5-7-17)13-20-21(27)24-23(29)26(22(20)28)18-8-10-19(30-3)11-9-18/h8-13,17H,4-7H2,1-3H3,(H,24,27,29)/b20-13+.
What are the key properties of (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 407.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1384184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).