4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate

C27H24N2O6 — CID 134839912

IUPAC4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@@]1(C#N)C2C=Cc3ccccc3N2C(C(=O)OC)=C(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C27H24N2O6/c1-4-35-26(32)27(16-28)20-15-14-17-10-8-9-13-19(17)29(20)23(25(31)34-3)21(24(30)33-2)22(27)18-11-6-5-7-12-18/h5-15,20,22H,4H2,1-3H3/t20?,22-,27+/m1/s1
InChIKeyKANZIANETWXULU-VSAQNFSVSA-N
MW472.50 g/mol
LogP3.36
Rot. Bonds5

About 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate

4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate (PubChem CID 134839912) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
PubChem CID134839912
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@@]1(C#N)C2C=Cc3ccccc3N2C(C(=O)OC)=C(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C27H24N2O6/c1-4-35-26(32)27(16-28)20-15-14-17-10-8-9-13-19(17)29(20)23(25(31)34-3)21(24(30)33-2)22(27)18-11-6-5-7-12-18/h5-15,20,22H,4H2,1-3H3/t20?,22-,27+/m1/s1
InChIKeyKANZIANETWXULU-VSAQNFSVSA-N
XLogP3.36
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.36
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

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CID 71493715
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CID 101741451
4-O-ethyl 1-O,2-O-dimethyl (3R,4S,4aR)-4-cyano-3-(4-fluorophenyl)-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate
CID 101843355
dimethyl (4aR)-4,4-dicyano-3-(4-fluorophenyl)-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
CID 101843357
methyl 2-methyl-4-(2-morpholin-4-ylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2811423
Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7-dihydro-, hexamethyl ester
CID 634629
Tetramethyl 8-methyl-8-azatricyclo[7.2.2.02,7]trideca-2,4,6,10,12-pentaene-10,11,12,13-tetracarboxylate
CID 101287933
Ethyl 4-(2-benzylaminophenyl)-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylate
CID 14210911
tert-butyl 3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
CID 4244235
dimethyl (2R,11bS)-1,1-dicyano-2-[(E)-3-phenylprop-2-enyl]-2,11b-dihydrobenzo[a]quinolizine-3,4-dicarboxylate
CID 11751644
tert-butyl (1S,2S,3aR)-3,3-dicyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
CID 17389013
dimethyl (3R,4aR)-3-(4-bromophenyl)-4,4-dicyano-3,4a-dihydrobenzo[f]quinolizine-1,2-dicarboxylate
CID 24854236

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate?
The IUPAC name of 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) is 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate is CCOC(=O)[C@@]1(C#N)C2C=Cc3ccccc3N2C(C(=O)OC)=C(C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate?
The InChIKey is KANZIANETWXULU-VSAQNFSVSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-4-35-26(32)27(16-28)20-15-14-17-10-8-9-13-19(17)29(20)23(25(31)34-3)21(24(30)33-2)22(27)18-11-6-5-7-12-18/h5-15,20,22H,4H2,1-3H3/t20?,22-,27+/m1/s1.
What are the key properties of 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate?
4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate has a molecular weight of 472.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O,2-O-dimethyl (3R,4R)-4-cyano-3-phenyl-3,4a-dihydrobenzo[f]quinolizine-1,2,4-tricarboxylate is sourced from PubChem (CID 134839912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).