ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate

C25H31NO2 — CID 135014780

IUPACethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate
SMILESCCOC(=O)/C1=C/N(Cc2ccccc2)[C@@H](C)[C@H](c2ccccc2)C(C)CC1
InChIInChI=1S/C25H31NO2/c1-4-28-25(27)23-16-15-19(2)24(22-13-9-6-10-14-22)20(3)26(18-23)17-21-11-7-5-8-12-21/h5-14,18-20,24H,4,15-17H2,1-3H3/b23-18+/t19?,20-,24+/m0/s1
InChIKeyROIQOJRYHIHQSS-GEVWTOPJSA-N
MW377.53 g/mol
LogP5.54
Rot. Bonds5

About ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate

ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate (PubChem CID 135014780) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate
PubChem CID135014780
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Nameethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate
SMILESCCOC(=O)/C1=C/N(Cc2ccccc2)[C@@H](C)[C@H](c2ccccc2)C(C)CC1
InChIInChI=1S/C25H31NO2/c1-4-28-25(27)23-16-15-19(2)24(22-13-9-6-10-14-22)20(3)26(18-23)17-21-11-7-5-8-12-21/h5-14,18-20,24H,4,15-17H2,1-3H3/b23-18+/t19?,20-,24+/m0/s1
InChIKeyROIQOJRYHIHQSS-GEVWTOPJSA-N
XLogP5.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate with MolForge

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Related Compounds

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620479
dimethyl (3Z,5E,7E)-1-benzhydryl-2H-azocine-6,7-dicarboxylate
CID 5358742
Dimethyl 1-benzyl-4-(2,5-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336676
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 42627992
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628016
diethyl 1-benzoyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 12777191
methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
Ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 90656509
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
Mls003115460
CID 5358733
1-Benzoyl-4-benzyl-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester
CID 402676

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate?
The IUPAC name of ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate (CID 135014780) is ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate.
What is the SMILES notation for ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate?
The canonical SMILES for ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate is CCOC(=O)/C1=C/N(Cc2ccccc2)[C@@H](C)[C@H](c2ccccc2)C(C)CC1.
What is the InChIKey of ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate?
The InChIKey is ROIQOJRYHIHQSS-GEVWTOPJSA-N. The full InChI is InChI=1S/C25H31NO2/c1-4-28-25(27)23-16-15-19(2)24(22-13-9-6-10-14-22)20(3)26(18-23)17-21-11-7-5-8-12-21/h5-14,18-20,24H,4,15-17H2,1-3H3/b23-18+/t19?,20-,24+/m0/s1.
What are the key properties of ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate?
ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,7E)-1-benzyl-2,4-dimethyl-3-phenyl-3,4,5,6-tetrahydro-2H-azocine-7-carboxylate is sourced from PubChem (CID 135014780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).