dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate

C21H21NO4 — CID 25191675

IUPACdimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N2CCc3ccccc3C21
InChIInChI=1S/C21H21NO4/c1-25-19(23)21(20(24)26-2)13-15-8-4-6-10-17(15)22-12-11-14-7-3-5-9-16(14)18(21)22/h3-10,18H,11-13H2,1-2H3
InChIKeyYZZYJQGDTVHMGH-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.68
Rot. Bonds2

About dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate

dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate (PubChem CID 25191675) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
PubChem CID25191675
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namedimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2N2CCc3ccccc3C21
InChIInChI=1S/C21H21NO4/c1-25-19(23)21(20(24)26-2)13-15-8-4-6-10-17(15)22-12-11-14-7-3-5-9-16(14)18(21)22/h3-10,18H,11-13H2,1-2H3
InChIKeyYZZYJQGDTVHMGH-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-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',4-trimethyl-3,4-dihydro-1H-spiro[benzo[f]quinoline-2,5'-[1,3]dioxane]-4',6'-dione
CID 666313
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
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
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
Dimethyl 2-(4-fluorophenyl)-1-methyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 51051192
dimethyl 2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxylate
CID 4980051
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
(5-Acetyl-5,6-dihydro-phenanthridin-6-yl)-acetic acid methyl ester
CID 68489381
Dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate
CID 102279184

Frequently Asked Questions

What is the IUPAC name of dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
The IUPAC name of dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate (CID 25191675) is dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate.
What is the SMILES notation for dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
The canonical SMILES for dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2N2CCc3ccccc3C21.
What is the InChIKey of dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
The InChIKey is YZZYJQGDTVHMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-19(23)21(20(24)26-2)13-15-8-4-6-10-17(15)22-12-11-14-7-3-5-9-16(14)18(21)22/h3-10,18H,11-13H2,1-2H3.
What are the key properties of dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate is sourced from PubChem (CID 25191675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).