ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate

C28H35NO2 — CID 135014482

IUPACethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate
SMILESCCCC/C1=C/[C@@H](c2ccccc2)[C@H](C)N(Cc2ccccc2)/C=C(/C(=O)OCC)C1
InChIInChI=1S/C28H35NO2/c1-4-6-13-24-18-26(28(30)31-5-2)21-29(20-23-14-9-7-10-15-23)22(3)27(19-24)25-16-11-8-12-17-25/h7-12,14-17,19,21-22,27H,4-6,13,18,20H2,1-3H3/b24-19-,26-21+/t22-,27+/m0/s1
InChIKeyOXHSYLCIORRIDS-PKPVRGBXSA-N
MW417.59 g/mol
LogP6.63
Rot. Bonds8

About ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate

ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate (PubChem CID 135014482) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate
PubChem CID135014482
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Nameethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate
SMILESCCCC/C1=C/[C@@H](c2ccccc2)[C@H](C)N(Cc2ccccc2)/C=C(/C(=O)OCC)C1
InChIInChI=1S/C28H35NO2/c1-4-6-13-24-18-26(28(30)31-5-2)21-29(20-23-14-9-7-10-15-23)22(3)27(19-24)25-16-11-8-12-17-25/h7-12,14-17,19,21-22,27H,4-6,13,18,20H2,1-3H3/b24-19-,26-21+/t22-,27+/m0/s1
InChIKeyOXHSYLCIORRIDS-PKPVRGBXSA-N
XLogP6.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-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-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyridine-3,5-dicarboxylate;dihydrochloride
CID 155550995
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
Mls003115460
CID 5358733

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate?
The IUPAC name of ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate (CID 135014482) is ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate?
The canonical SMILES for ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate is CCCC/C1=C/[C@@H](c2ccccc2)[C@H](C)N(Cc2ccccc2)/C=C(/C(=O)OCC)C1.
What is the InChIKey of ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate?
The InChIKey is OXHSYLCIORRIDS-PKPVRGBXSA-N. The full InChI is InChI=1S/C28H35NO2/c1-4-6-13-24-18-26(28(30)31-5-2)21-29(20-23-14-9-7-10-15-23)22(3)27(19-24)25-16-11-8-12-17-25/h7-12,14-17,19,21-22,27H,4-6,13,18,20H2,1-3H3/b24-19-,26-21+/t22-,27+/m0/s1.
What are the key properties of ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate?
ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4Z,7E)-1-benzyl-5-butyl-2-methyl-3-phenyl-3,6-dihydro-2H-azocine-7-carboxylate is sourced from PubChem (CID 135014482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).