diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate

C19H25NO4 — CID 162398918

IUPACdiethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCCC21
InChIInChI=1S/C19H25NO4/c1-3-23-17(21)19(18(22)24-4-2)15-10-6-5-9-14(15)13-20-12-8-7-11-16(19)20/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3
InChIKeyLXIQOIQZPFTTMR-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.42
Rot. Bonds4

About diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate

diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate (PubChem CID 162398918) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate
PubChem CID162398918
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namediethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCCC21
InChIInChI=1S/C19H25NO4/c1-3-23-17(21)19(18(22)24-4-2)15-10-6-5-9-14(15)13-20-12-8-7-11-16(19)20/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3
InChIKeyLXIQOIQZPFTTMR-UHFFFAOYSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.42
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

Malonic acid, phenyl(piperidinomethyl)-, diethyl ester
CID 40745
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
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
tert-butyl 2-methyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580165
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate
CID 134330790
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
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

Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate?
The IUPAC name of diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate (CID 162398918) is diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate.
What is the SMILES notation for diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate?
The canonical SMILES for diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCCC21.
What is the InChIKey of diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate?
The InChIKey is LXIQOIQZPFTTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-23-17(21)19(18(22)24-4-2)15-10-6-5-9-14(15)13-20-12-8-7-11-16(19)20/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate?
diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,3,4,6,11a-hexahydrobenzo[b]quinolizine-11,11-dicarboxylate is sourced from PubChem (CID 162398918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).