1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C25H27N3O6 — CID 4835181

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)NC(=O)C3(Cc4ccccc4N4CCOCC43)C2=O)cc1OC
InChIInChI=1S/C25H27N3O6/c1-32-19-8-7-16(13-20(19)33-2)9-10-28-23(30)25(22(29)26-24(28)31)14-17-5-3-4-6-18(17)27-11-12-34-15-21(25)27/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,26,29,31)
InChIKeyVIVTYDAVBLUEPY-UHFFFAOYSA-N
MW465.51 g/mol
LogP1.77
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 4835181) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID4835181
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)NC(=O)C3(Cc4ccccc4N4CCOCC43)C2=O)cc1OC
InChIInChI=1S/C25H27N3O6/c1-32-19-8-7-16(13-20(19)33-2)9-10-28-23(30)25(22(29)26-24(28)31)14-17-5-3-4-6-18(17)27-11-12-34-15-21(25)27/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,26,29,31)
InChIKeyVIVTYDAVBLUEPY-UHFFFAOYSA-N
XLogP1.77
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-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 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 4835181) is 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is COc1ccc(CCN2C(=O)NC(=O)C3(Cc4ccccc4N4CCOCC43)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is VIVTYDAVBLUEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-32-19-8-7-16(13-20(19)33-2)9-10-28-23(30)25(22(29)26-24(28)31)14-17-5-3-4-6-18(17)27-11-12-34-15-21(25)27/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,26,29,31).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 465.51 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4835181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).