dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate

C17H21NO4 — CID 25198744

IUPACdimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCN2CCc3ccccc3C21
InChIInChI=1S/C17H21NO4/c1-21-15(19)17(16(20)22-2)9-5-10-18-11-8-12-6-3-4-7-13(12)14(17)18/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyMZHSAIMBYJUTEO-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.71
Rot. Bonds2

About dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate

dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate (PubChem CID 25198744) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
PubChem CID25198744
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCN2CCc3ccccc3C21
InChIInChI=1S/C17H21NO4/c1-21-15(19)17(16(20)22-2)9-5-10-18-11-8-12-6-3-4-7-13(12)14(17)18/h3-4,6-7,14H,5,8-11H2,1-2H3
InChIKeyMZHSAIMBYJUTEO-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

methyl 2-[(5R,6R,9S,13S)-7-[(2-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137647343
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
CID 24867705
dimethyl 2-(3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759855
dimethyl 2-(2-methoxycarbonyl-3-prop-1-enyl-1H-isoquinolin-1-yl)propanedioate
CID 49858687
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
Dimethyl 6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoline-12,12-dicarboxylate
CID 25191675
Dimethyl 1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarboxylate
CID 102279184
dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate
CID 16759864
methyl (1S,7S,9aS)-7-(2-fluorophenyl)-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylate
CID 70434907
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate (CID 25198744) is dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCN2CCc3ccccc3C21.
What is the InChIKey of dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate?
The InChIKey is MZHSAIMBYJUTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-15(19)17(16(20)22-2)9-5-10-18-11-8-12-6-3-4-7-13(12)14(17)18/h3-4,6-7,14H,5,8-11H2,1-2H3.
What are the key properties of dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate?
dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate is sourced from PubChem (CID 25198744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).