Home > Compound List > Compound details
119630-94-3 molecular structure
click picture or here to close

N'-[(1S,5R,13R,14E,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]benzohydrazide

ChemBase ID: 131882
Molecular Formular: C26H27N3O4
Molecular Mass: 445.51028
Monoisotopic Mass: 445.20015636
SMILES and InChIs

SMILES:
C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2/C(=N/NC(=O)c2ccccc2)/CC[C@]3([C@@H]1C5)O)O
Canonical SMILES:
C=CCN1CC[C@@]23[C@@]4([C@@H]1Cc1c3c(O[C@H]2/C(=N/NC(=O)c2ccccc2)/CC4)c(cc1)O)O
InChI:
InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26-/m1/s1
InChIKey:
AKXCFAYOTIEFOH-XTNAHFASSA-N

Cite this record

CBID:131882 http://www.chembase.cn/molecule-131882.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-[(1S,5R,13R,14E,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]benzohydrazide
IUPAC Traditional name
N'-[(1S,5R,13R,14E,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]benzohydrazide
Synonyms
[(5α)-4,5-Epoxy-3,14-dihydroxy-17-(2-propenyl)morphinan-6-ylidene]hydrazide benzoic acid
Naloxone benzoylhydrazone
CAS Number
119630-94-3
MDL Number
MFCD05662358
PubChem SID
24278048
162226159
PubChem CID
9601084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N165 external link Add to cart Please log in.
Data Source Data ID
PubChem 9601084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.011444  H Acceptors
H Donor LogD (pH = 5.5) -0.07415554 
LogD (pH = 7.4) 1.6499465  Log P 2.7000213 
Molar Refractivity 124.3157 cm3 Polarizability 47.537506 Å3
Polar Surface Area 94.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
ethanol: soluble expand Show data source
H2O: soluble (with the addition of 0.1 N HCl) expand Show data source
Apperance
yellow solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... OPRK1(4986), OPRL1(4987), OPRM1(4988) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N165 external link
Biochem/physiol Actions
Agonist for κ3 opioid receptors; antagonist for ORL1 and μ opioid receptors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle