dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate

C17H15NO4 — CID 135036337

IUPACdimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2C=C1
InChIInChI=1S/C17H15NO4/c1-21-16(19)13-7-8-14-12-6-4-3-5-11(12)9-10-18(14)15(13)17(20)22-2/h3-10,14H,1-2H3
InChIKeyDSDWAKIXAZIFIC-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.18
Rot. Bonds2

About dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate

dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate (PubChem CID 135036337) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate
PubChem CID135036337
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namedimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2C=C1
InChIInChI=1S/C17H15NO4/c1-21-16(19)13-7-8-14-12-6-4-3-5-11(12)9-10-18(14)15(13)17(20)22-2/h3-10,14H,1-2H3
InChIKeyDSDWAKIXAZIFIC-UHFFFAOYSA-N
XLogP2.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
Ethyl 1,2-dihydroisoquinoline-3-carboxylate
CID 13268289
methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 134845931
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
CID 10566359
dimethyl 1-ethyl-2-oxo-11bH-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylate
CID 12124023
dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401
ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
CID 67690425
methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate
CID 144754894
Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219
Dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate
CID 11187169

Frequently Asked Questions

What is the IUPAC name of dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate?
The IUPAC name of dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate (CID 135036337) is dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3C2C=C1.
What is the InChIKey of dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate?
The InChIKey is DSDWAKIXAZIFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-16(19)13-7-8-14-12-6-4-3-5-11(12)9-10-18(14)15(13)17(20)22-2/h3-10,14H,1-2H3.
What are the key properties of dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate?
dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11bH-benzo[a]quinolizine-3,4-dicarboxylate is sourced from PubChem (CID 135036337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).