5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H30N4O3S — CID 84818807

IUPAC5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)N(CCN2CCOCC2)C2CCCCC12
InChIInChI=1S/C25H30N4O3S/c30-23-22(24(31)27-25(33)26-23)19-16-21(17-6-2-1-3-7-17)29(20-9-5-4-8-18(19)20)11-10-28-12-14-32-15-13-28/h1-3,6-7,16,18,20H,4-5,8-15H2,(H2,26,27,30,31,33)
InChIKeyQXGPZMFKSMMFLJ-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.06
Rot. Bonds4

About 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 84818807) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID84818807
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)N(CCN2CCOCC2)C2CCCCC12
InChIInChI=1S/C25H30N4O3S/c30-23-22(24(31)27-25(33)26-23)19-16-21(17-6-2-1-3-7-17)29(20-9-5-4-8-18(19)20)11-10-28-12-14-32-15-13-28/h1-3,6-7,16,18,20H,4-5,8-15H2,(H2,26,27,30,31,33)
InChIKeyQXGPZMFKSMMFLJ-UHFFFAOYSA-N
XLogP2.06
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione 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-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 84818807) is 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)N(CCN2CCOCC2)C2CCCCC12.
What is the InChIKey of 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QXGPZMFKSMMFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c30-23-22(24(31)27-25(33)26-23)19-16-21(17-6-2-1-3-7-17)29(20-9-5-4-8-18(19)20)11-10-28-12-14-32-15-13-28/h1-3,6-7,16,18,20H,4-5,8-15H2,(H2,26,27,30,31,33).
What are the key properties of 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 466.61 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-morpholin-4-ylethyl)-2-phenyl-4a,5,6,7,8,8a-hexahydroquinolin-4-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 84818807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).