methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate

C18H19NO4 — CID 134837038

IUPACmethyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate
SMILESCOC(=O)/C=C1\C(C(=O)OC)CC[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C18H19NO4/c1-22-17(20)11-16-14(18(21)23-2)10-9-13-8-7-12-5-3-4-6-15(12)19(13)16/h3-8,11,13-14H,9-10H2,1-2H3/b16-11+/t13-,14?/m0/s1
InChIKeyOFYXVSDHOOUWJY-ZBSXHGKUSA-N
MW313.35 g/mol
LogP2.53
Rot. Bonds2

About methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate

methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate (PubChem CID 134837038) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate
PubChem CID134837038
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate
SMILESCOC(=O)/C=C1\C(C(=O)OC)CC[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C18H19NO4/c1-22-17(20)11-16-14(18(21)23-2)10-9-13-8-7-12-5-3-4-6-15(12)19(13)16/h3-8,11,13-14H,9-10H2,1-2H3/b16-11+/t13-,14?/m0/s1
InChIKeyOFYXVSDHOOUWJY-ZBSXHGKUSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate with MolForge

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Related Compounds

Ethyl 1-ethyl-2-(2-fluorophenyl)-1,4-dihydroquinoline-3-carboxylate
CID 171920586
Ethyl 2-(2-ethoxy-2-oxoethyl)-1-methyl-4-oxoquinoline-3-carboxylate
CID 12554164
methyl 1-benzyl-4H-quinoline-3-carboxylate
CID 13463177
ethyl 2,3,4,4a-tetrahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 71664082
diethyl 1,2-diphenyl-2H-pyridine-3,5-dicarboxylate
CID 102100831
methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134837015
methyl (3R,6S)-6-methyl-1-phenylpiperidine-3-carboxylate
CID 154717720
Dimethyl 2-(1-benzyl-2-oxoquinolin-4-yl)but-2-enedioate;palladium
CID 162401208
Methyl 5-(3-ethoxy-3-oxopropyl)-6-methyl-1-phenylpiperidine-3-carboxylate
CID 168300068
dimethyl (1S,3S,5S)-2,3-diphenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
CID 168330784
Ethyl 6-oxo-1,2,3,4-tetrahydrobenzo[c]quinolizine-5-carboxylate
CID 11391607
Tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate
CID 101287933

Frequently Asked Questions

What is the IUPAC name of methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate?
The IUPAC name of methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate (CID 134837038) is methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate.
What is the SMILES notation for methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate?
The canonical SMILES for methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate is COC(=O)/C=C1\C(C(=O)OC)CC[C@@H]2C=Cc3ccccc3N12.
What is the InChIKey of methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate?
The InChIKey is OFYXVSDHOOUWJY-ZBSXHGKUSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)11-16-14(18(21)23-2)10-9-13-8-7-12-5-3-4-6-15(12)19(13)16/h3-8,11,13-14H,9-10H2,1-2H3/b16-11+/t13-,14?/m0/s1.
What are the key properties of methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate?
methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate is sourced from PubChem (CID 134837038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).