dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate

C28H23N3O4 — CID 11751644

IUPACdimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3[C@H]2C(C#N)(C#N)[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C28H23N3O4/c1-34-26(32)23-22(14-8-11-19-9-4-3-5-10-19)28(17-29,18-30)25-21-13-7-6-12-20(21)15-16-31(25)24(23)27(33)35-2/h3-13,15-16,22,25H,14H2,1-2H3/b11-8+/t22-,25-/m0/s1
InChIKeyYTSRZMMHLSFSBI-WFRRVKMESA-N
MW465.51 g/mol
LogP4.38
Rot. Bonds5

About dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate

dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate (PubChem CID 11751644) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate
PubChem CID11751644
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Namedimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3[C@H]2C(C#N)(C#N)[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C28H23N3O4/c1-34-26(32)23-22(14-8-11-19-9-4-3-5-10-19)28(17-29,18-30)25-21-13-7-6-12-20(21)15-16-31(25)24(23)27(33)35-2/h3-13,15-16,22,25H,14H2,1-2H3/b11-8+/t22-,25-/m0/s1
InChIKeyYTSRZMMHLSFSBI-WFRRVKMESA-N
XLogP4.38
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 129707268
methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134837015
4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
CID 134839912
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
dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 135004819
diethyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135004837
methyl (4RS,6SR)-5,5-dicyano-2-methyl-4,6-diphenyl-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 135398339
Di(tert-butyl) 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 139216629
dibutyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 139216630
1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-2-(4-fluorophenyl)-4-(2-methoxy-2-oxoethyl)-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate
CID 44156693
dimethyl (2R,11bS)-1,1-dicyano-2-(4-fluorophenyl)-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate
CID 101741443
dimethyl (2R,11bS)-1,1-dicyano-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate
CID 101741448

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate (CID 11751644) is dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C=Cc3ccccc3[C@H]2C(C#N)(C#N)[C@H]1C/C=C/c1ccccc1.
What is the InChIKey of dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate?
The InChIKey is YTSRZMMHLSFSBI-WFRRVKMESA-N. The full InChI is InChI=1S/C28H23N3O4/c1-34-26(32)23-22(14-8-11-19-9-4-3-5-10-19)28(17-29,18-30)25-21-13-7-6-12-20(21)15-16-31(25)24(23)27(33)35-2/h3-13,15-16,22,25H,14H2,1-2H3/b11-8+/t22-,25-/m0/s1.
What are the key properties of dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate?
dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate is sourced from PubChem (CID 11751644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).