diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate

C23H25NO4 — CID 102309913

IUPACdiethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate
SMILES[2H][C@@]12c3ccccc3CCN1c1ccccc1CC2(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H25NO4/c1-3-27-21(25)23(22(26)28-4-2)15-17-10-6-8-12-19(17)24-14-13-16-9-5-7-11-18(16)20(23)24/h5-12,20H,3-4,13-15H2,1-2H3/t20-/m0/s1/i20D
InChIKeyJSPVIBIPAIGUJX-HIDRZSPHSA-N
MW380.46 g/mol
LogP3.46
Rot. Bonds4

About diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate

diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate (PubChem CID 102309913) has the molecular formula C23H25NO4 and a molecular weight of 380.46 g/mol. Its IUPAC name is diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate.

Molecular Properties

Compound Namediethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate
PubChem CID102309913
Molecular FormulaC23H25NO4
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Namediethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate
SMILES[2H][C@@]12c3ccccc3CCN1c1ccccc1CC2(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H25NO4/c1-3-27-21(25)23(22(26)28-4-2)15-17-10-6-8-12-19(17)24-14-13-16-9-5-7-11-18(16)20(23)24/h5-12,20H,3-4,13-15H2,1-2H3/t20-/m0/s1/i20D
InChIKeyJSPVIBIPAIGUJX-HIDRZSPHSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate with MolForge

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Launch Full Analysis

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
diethyl 2-(5-methyl-6H-benzo[c]phenanthridin-6-yl)propanedioate
CID 132533629
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
Dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
CID 25191675

Frequently Asked Questions

What is the IUPAC name of diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
The IUPAC name of diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate (CID 102309913) is diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate.
What is the SMILES notation for diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
The canonical SMILES for diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate is [2H][C@@]12c3ccccc3CCN1c1ccccc1CC2(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
The InChIKey is JSPVIBIPAIGUJX-HIDRZSPHSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-27-21(25)23(22(26)28-4-2)15-17-10-6-8-12-19(17)24-14-13-16-9-5-7-11-18(16)20(23)24/h5-12,20H,3-4,13-15H2,1-2H3/t20-/m0/s1/i20D.
What are the key properties of diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate?
diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate has a molecular weight of 380.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate is sourced from PubChem (CID 102309913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).