(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C23H25N3O4 — CID 50854887

IUPAC(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cccc(N2C(=O)NC(=O)/C(=C/c3ccn(C4CCCCC4)c3)C2=O)c1
InChIInChI=1S/C23H25N3O4/c1-2-30-19-10-6-9-18(14-19)26-22(28)20(21(27)24-23(26)29)13-16-11-12-25(15-16)17-7-4-3-5-8-17/h6,9-15,17H,2-5,7-8H2,1H3,(H,24,27,29)/b20-13-
InChIKeyNFJFWPDAWDKPPF-MOSHPQCFSA-N
MW407.47 g/mol
LogP4.06
Rot. Bonds5

About (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50854887) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50854887
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cccc(N2C(=O)NC(=O)/C(=C/c3ccn(C4CCCCC4)c3)C2=O)c1
InChIInChI=1S/C23H25N3O4/c1-2-30-19-10-6-9-18(14-19)26-22(28)20(21(27)24-23(26)29)13-16-11-12-25(15-16)17-7-4-3-5-8-17/h6,9-15,17H,2-5,7-8H2,1H3,(H,24,27,29)/b20-13-
InChIKeyNFJFWPDAWDKPPF-MOSHPQCFSA-N
XLogP4.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 50854887) is (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cccc(N2C(=O)NC(=O)/C(=C/c3ccn(C4CCCCC4)c3)C2=O)c1.
What is the InChIKey of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NFJFWPDAWDKPPF-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-30-19-10-6-9-18(14-19)26-22(28)20(21(27)24-23(26)29)13-16-11-12-25(15-16)17-7-4-3-5-8-17/h6,9-15,17H,2-5,7-8H2,1H3,(H,24,27,29)/b20-13-.
What are the key properties of (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 407.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).