1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate

C29H25F3N2O6 — CID 102300266

IUPAC1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(CC(=O)OC)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C29H25F3N2O6/c1-4-40-27(37)28(16-33)24(18-9-11-19(12-10-18)29(30,31)32)23(26(36)39-3)21(15-22(35)38-2)34-14-13-17-7-5-6-8-20(17)25(28)34/h5-14,24-25H,4,15H2,1-3H3/t24-,25-,28+/m0/s1
InChIKeyBUTKISBMJBGLGZ-PNIUZAESSA-N
MW554.52 g/mol
LogP4.89
Rot. Bonds6

About 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate

1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate (PubChem CID 102300266) has the molecular formula C29H25F3N2O6 and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate
PubChem CID102300266
Molecular FormulaC29H25F3N2O6
Molecular Weight554.52 g/mol
Exact Mass554.17
IUPAC Name1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(CC(=O)OC)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C29H25F3N2O6/c1-4-40-27(37)28(16-33)24(18-9-11-19(12-10-18)29(30,31)32)23(26(36)39-3)21(15-22(35)38-2)34-14-13-17-7-5-6-8-20(17)25(28)34/h5-14,24-25H,4,15H2,1-3H3/t24-,25-,28+/m0/s1
InChIKeyBUTKISBMJBGLGZ-PNIUZAESSA-N
XLogP4.89
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 41066645
diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
CID 10875220
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175336343
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
dimethyl 2,6-diethyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575868
trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
CID 71676552
ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 86304821
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate (CID 102300266) is 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(CC(=O)OC)N2C=Cc3ccccc3[C@H]21.
What is the InChIKey of 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate?
The InChIKey is BUTKISBMJBGLGZ-PNIUZAESSA-N. The full InChI is InChI=1S/C29H25F3N2O6/c1-4-40-27(37)28(16-33)24(18-9-11-19(12-10-18)29(30,31)32)23(26(36)39-3)21(15-22(35)38-2)34-14-13-17-7-5-6-8-20(17)25(28)34/h5-14,24-25H,4,15H2,1-3H3/t24-,25-,28+/m0/s1.
What are the key properties of 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate has a molecular weight of 554.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (1R,2S,11bS)-1-cyano-4-(2-methoxy-2-oxoethyl)-2-[4-(trifluoromethyl)phenyl]-2,11b-dihydrobenzo[a]quinolizine-1,3-dicarboxylate is sourced from PubChem (CID 102300266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).