(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C18H21N3O3 — CID 5419454

IUPAC(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C18H21N3O3/c1-20-10-5-8-14(20)12-15-16(22)19-18(24)21(17(15)23)11-9-13-6-3-2-4-7-13/h5-6,8,10,12H,2-4,7,9,11H2,1H3,(H,19,22,24)/b15-12+
InChIKeyDQXYSIDVUYCADC-NTCAYCPXSA-N
MW327.38 g/mol
LogP2.38
Rot. Bonds4

About (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5419454) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5419454
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C18H21N3O3/c1-20-10-5-8-14(20)12-15-16(22)19-18(24)21(17(15)23)11-9-13-6-3-2-4-7-13/h5-6,8,10,12H,2-4,7,9,11H2,1H3,(H,19,22,24)/b15-12+
InChIKeyDQXYSIDVUYCADC-NTCAYCPXSA-N
XLogP2.38
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-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 (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5419454) is (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O.
What is the InChIKey of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DQXYSIDVUYCADC-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-20-10-5-8-14(20)12-15-16(22)19-18(24)21(17(15)23)11-9-13-6-3-2-4-7-13/h5-6,8,10,12H,2-4,7,9,11H2,1H3,(H,19,22,24)/b15-12+.
What are the key properties of (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 327.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5419454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).