2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione

C19H23NO4 — CID 17038235

IUPAC2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1CCN2c3ccccc3CC3(C(=O)OC(C)(C)OC3=O)C2C1
InChIInChI=1S/C19H23NO4/c1-12-8-9-20-14-7-5-4-6-13(14)11-19(15(20)10-12)16(21)23-18(2,3)24-17(19)22/h4-7,12,15H,8-11H2,1-3H3
InChIKeyKRMAYBGNWGWWGJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.67
Rot. Bonds

About 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione

2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (PubChem CID 17038235) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione.

Molecular Properties

Compound Name2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
PubChem CID17038235
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1CCN2c3ccccc3CC3(C(=O)OC(C)(C)OC3=O)C2C1
InChIInChI=1S/C19H23NO4/c1-12-8-9-20-14-7-5-4-6-13(14)11-19(15(20)10-12)16(21)23-18(2,3)24-17(19)22/h4-7,12,15H,8-11H2,1-3H3
InChIKeyKRMAYBGNWGWWGJ-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-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 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The IUPAC name of 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (CID 17038235) is 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione.
What is the SMILES notation for 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The canonical SMILES for 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione is CC1CCN2c3ccccc3CC3(C(=O)OC(C)(C)OC3=O)C2C1.
What is the InChIKey of 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The InChIKey is KRMAYBGNWGWWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-8-9-20-14-7-5-4-6-13(14)11-19(15(20)10-12)16(21)23-18(2,3)24-17(19)22/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione has a molecular weight of 329.40 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2',3-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione is sourced from PubChem (CID 17038235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).