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

C18H21NO4 — CID 666968

IUPAC2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1(C)OC(=O)C2(Cc3ccccc3N3CCCCC32)C(=O)O1
InChIInChI=1S/C18H21NO4/c1-17(2)22-15(20)18(16(21)23-17)11-12-7-3-4-8-13(12)19-10-6-5-9-14(18)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3
InChIKeyYEQHGRUULNKIHC-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.42
Rot. Bonds

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

2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (PubChem CID 666968) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione.

Molecular Properties

Compound Name2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
PubChem CID666968
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1(C)OC(=O)C2(Cc3ccccc3N3CCCCC32)C(=O)O1
InChIInChI=1S/C18H21NO4/c1-17(2)22-15(20)18(16(21)23-17)11-12-7-3-4-8-13(12)19-10-6-5-9-14(18)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3
InChIKeyYEQHGRUULNKIHC-UHFFFAOYSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The IUPAC name of 2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (CID 666968) is 2',2'-dimethylspiro[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'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The canonical SMILES for 2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione is CC1(C)OC(=O)C2(Cc3ccccc3N3CCCCC32)C(=O)O1.
What is the InChIKey of 2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The InChIKey is YEQHGRUULNKIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-17(2)22-15(20)18(16(21)23-17)11-12-7-3-4-8-13(12)19-10-6-5-9-14(18)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3.
What are the key properties of 2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione has a molecular weight of 315.37 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione is sourced from PubChem (CID 666968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).