diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate

C23H25NO4 — CID 162398916

IUPACdiethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCc3ccccc3C21
InChIInChI=1S/C23H25NO4/c1-3-27-21(25)23(22(26)28-4-2)19-12-8-6-10-17(19)15-24-14-13-16-9-5-7-11-18(16)20(23)24/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyRCAFPANWMWDRAZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.16
Rot. Bonds4

About diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate

diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate (PubChem CID 162398916) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate
PubChem CID162398916
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namediethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCc3ccccc3C21
InChIInChI=1S/C23H25NO4/c1-3-27-21(25)23(22(26)28-4-2)19-12-8-6-10-17(19)15-24-14-13-16-9-5-7-11-18(16)20(23)24/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyRCAFPANWMWDRAZ-UHFFFAOYSA-N
XLogP3.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.16
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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Related Compounds

diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398914
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
ethyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 16641036
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
ethyl 2,7-dibenzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 145999791
Dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
CID 25191675
Dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
CID 25198744
diethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 49766079
diethyl (11bS)-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
CID 60203615
dimethyl (11bS)-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
CID 101777881
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
CID 102280484
diethyl (11bS)-11b-deuterio-7,13-dihydro-6H-isoquinolino[2,1-a]quinoline-12,12-dicarboxylate
CID 102309913

Frequently Asked Questions

What is the IUPAC name of diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate?
The IUPAC name of diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate (CID 162398916) is diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate.
What is the SMILES notation for diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate?
The canonical SMILES for diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCc3ccccc3C21.
What is the InChIKey of diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate?
The InChIKey is RCAFPANWMWDRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-27-21(25)23(22(26)28-4-2)19-12-8-6-10-17(19)15-24-14-13-16-9-5-7-11-18(16)20(23)24/h5-12,20H,3-4,13-15H2,1-2H3.
What are the key properties of diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate?
diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate is sourced from PubChem (CID 162398916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).