dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate

C17H21NO4 — CID 102279184

IUPACdimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N2CCCCC21
InChIInChI=1S/C17H21NO4/c1-21-15(19)17(16(20)22-2)11-12-7-3-4-8-13(12)18-10-6-5-9-14(17)18/h3-4,7-8,14H,5-6,9-11H2,1-2H3
InChIKeyMSEFPGQZWVLHCF-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.93
Rot. Bonds2

About dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate

dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate (PubChem CID 102279184) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate
PubChem CID102279184
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N2CCCCC21
InChIInChI=1S/C17H21NO4/c1-21-15(19)17(16(20)22-2)11-12-7-3-4-8-13(12)18-10-6-5-9-14(17)18/h3-4,7-8,14H,5-6,9-11H2,1-2H3
InChIKeyMSEFPGQZWVLHCF-UHFFFAOYSA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate with MolForge

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Related Compounds

1'',6''-dimethyl-1'',4''-dihydro-2''H-dispiro[cyclohexane-1,2'-[1,3]dioxane-5',3''-quinoline]-4',6'-dione
CID 666291
2,2-Dimethyl-1',2',3',4',4a',6'-hexahydrospiro[[1,3]dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 666968
1'',2,2,6''-Tetramethylspiro[1,3-dioxane-5,3''-2,4-dihydroquinoline]-4,6-dione
CID 1951437
Dau-5750
CID 190973
2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11335625
2,2,3'-trimethyl-2',3',4',4a'-tetrahydro-1'H,6'H-spiro[1,3-dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 17038235
Methyl 1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 283526
Ethyl 3-methyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 45496478
2,2-Dimethyl-8'-nitro-1',2',3',4',4a',6'-hexahydrospiro[[1,3]dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 4901542
6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 17464805
9'-bromo-2,2-dimethyl-2',3',4',4a'-tetrahydro-1'H,6'H-spiro[1,3-dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 4874613
Dimethyl 2-(4-fluorophenyl)-1-methyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 51051192

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate?
The IUPAC name of dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate (CID 102279184) is dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate?
The canonical SMILES for dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2N2CCCCC21.
What is the InChIKey of dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate?
The InChIKey is MSEFPGQZWVLHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-15(19)17(16(20)22-2)11-12-7-3-4-8-13(12)18-10-6-5-9-14(17)18/h3-4,7-8,14H,5-6,9-11H2,1-2H3.
What are the key properties of dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate?
dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate is sourced from PubChem (CID 102279184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).