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

C18H20BrNO4 — CID 4874613

IUPAC9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1(C)OC(=O)C2(Cc3ccc(Br)cc3N3CCCCC32)C(=O)O1
InChIInChI=1S/C18H20BrNO4/c1-17(2)23-15(21)18(16(22)24-17)10-11-6-7-12(19)9-13(11)20-8-4-3-5-14(18)20/h6-7,9,14H,3-5,8,10H2,1-2H3
InChIKeyVMTBPKGBGKEIFF-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.19
Rot. Bonds

About 9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione

9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (PubChem CID 4874613) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione.

Molecular Properties

Compound Name9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
PubChem CID4874613
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1(C)OC(=O)C2(Cc3ccc(Br)cc3N3CCCCC32)C(=O)O1
InChIInChI=1S/C18H20BrNO4/c1-17(2)23-15(21)18(16(22)24-17)10-11-6-7-12(19)9-13(11)20-8-4-3-5-14(18)20/h6-7,9,14H,3-5,8,10H2,1-2H3
InChIKeyVMTBPKGBGKEIFF-UHFFFAOYSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.19
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 9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The IUPAC name of 9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (CID 4874613) is 9-bromo-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 9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The canonical SMILES for 9-bromo-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(Cc3ccc(Br)cc3N3CCCCC32)C(=O)O1.
What is the InChIKey of 9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The InChIKey is VMTBPKGBGKEIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-17(2)23-15(21)18(16(22)24-17)10-11-6-7-12(19)9-13(11)20-8-4-3-5-14(18)20/h6-7,9,14H,3-5,8,10H2,1-2H3.
What are the key properties of 9-bromo-2',2'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
9-bromo-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 394.27 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-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 4874613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).