methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C18H19NO4 — CID 134837015

IUPACmethyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCOC(=O)/C=C1\C(C(=O)OC)CC[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C18H19NO4/c1-22-17(20)11-16-14(18(21)23-2)7-8-15-13-6-4-3-5-12(13)9-10-19(15)16/h3-6,9-11,14-15H,7-8H2,1-2H3/b16-11+/t14?,15-/m1/s1
InChIKeyZKPSCOAYIXCOFD-YFYJVTITSA-N
MW313.35 g/mol
LogP2.65
Rot. Bonds2

About methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 134837015) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID134837015
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCOC(=O)/C=C1\C(C(=O)OC)CC[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C18H19NO4/c1-22-17(20)11-16-14(18(21)23-2)7-8-15-13-6-4-3-5-12(13)9-10-19(15)16/h3-6,9-11,14-15H,7-8H2,1-2H3/b16-11+/t14?,15-/m1/s1
InChIKeyZKPSCOAYIXCOFD-YFYJVTITSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
15-Methyl-8-aza-16-oxagona-1,3,5(10),13-tetraen-17-one
CID 125981
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867
ethyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15981808
trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate
CID 91396234
dimethyl 2-benzyl-3-phenyl-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dicarboxylate
CID 101556373
Ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate
CID 102267026
methyl (1E,4aR)-1-(2-methoxy-2-oxoethylidene)-2,3,4,4a-tetrahydrobenzo[c]quinolizine-2-carboxylate
CID 134837038
prop-2-enyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 134843182
Dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate
CID 135003801
methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 139044188
4-Methyl-5-oxa-1-azatetracyclo[8.8.0.0{2,7}.0{11,16}]octadeca-2(7),11(16),12,14-tetraen-6-one
CID 3733041

Frequently Asked Questions

What is the IUPAC name of methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 134837015) is methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is COC(=O)/C=C1\C(C(=O)OC)CC[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is ZKPSCOAYIXCOFD-YFYJVTITSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)11-16-14(18(21)23-2)7-8-15-13-6-4-3-5-12(13)9-10-19(15)16/h3-6,9-11,14-15H,7-8H2,1-2H3/b16-11+/t14?,15-/m1/s1.
What are the key properties of methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 134837015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).