(5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid

C17H21NO3 — CID 102466005

IUPAC(5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid
SMILESCOC1CCN(Cc2ccccc2)/C=C(C(=O)O)\C=C/1C
InChIInChI=1S/C17H21NO3/c1-13-10-15(17(19)20)12-18(9-8-16(13)21-2)11-14-6-4-3-5-7-14/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,19,20)/b13-10-,15-12+
InChIKeyNZQPKZJJZDPDRR-XACOTLNKSA-N
MW287.36 g/mol
LogP2.82
Rot. Bonds4

About (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid

(5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid (PubChem CID 102466005) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid.

Molecular Properties

Compound Name(5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid
PubChem CID102466005
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid
SMILESCOC1CCN(Cc2ccccc2)/C=C(C(=O)O)\C=C/1C
InChIInChI=1S/C17H21NO3/c1-13-10-15(17(19)20)12-18(9-8-16(13)21-2)11-14-6-4-3-5-7-14/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,19,20)/b13-10-,15-12+
InChIKeyNZQPKZJJZDPDRR-XACOTLNKSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-1-benzyl-3,4-dihydro-2H-pyridine-4-carboxylate
CID 91161439
ethyl 2-(1-benzyl-5-propan-2-yl-3,4-dihydro-2H-pyridin-4-yl)acetate
CID 11695145
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate
CID 102172234
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878304
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
CID 166986160
N-(1-benzylpiperidin-4-yl)-3-methoxy-N,2-dimethylpropanamide
CID 136525412
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923

Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid?
The IUPAC name of (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid (CID 102466005) is (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid.
What is the SMILES notation for (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid?
The canonical SMILES for (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid is COC1CCN(Cc2ccccc2)/C=C(C(=O)O)\C=C/1C.
What is the InChIKey of (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid?
The InChIKey is NZQPKZJJZDPDRR-XACOTLNKSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-10-15(17(19)20)12-18(9-8-16(13)21-2)11-14-6-4-3-5-7-14/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,19,20)/b13-10-,15-12+.
What are the key properties of (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid?
(5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylic acid is sourced from PubChem (CID 102466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).