Home > Compound List > Compound details
1189701-23-2 molecular structure
click picture or here to close

2-{4-[(1S,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carbonyl](2H8)piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine

ChemBase ID: 176873
Molecular Formular: C23H27N5O3
Molecular Mass: 421.49218
Monoisotopic Mass: 421.21138975
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)nc(nc2N)N1CCN(CC1)C(=O)C1=C[C@H]2C=C[C@@H]1CC2)OC)OC
Canonical SMILES:
COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1=C[C@@H]2CC[C@H]1C=C2
InChI:
InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)/t14-,15+/m0/s1
InChIKey:
MXXRJJCMLRPJOF-LSDHHAIUSA-N

Cite this record

CBID:176873 http://www.chembase.cn/molecule-176873.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(1S,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carbonyl](2H8)piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine
IUPAC Traditional name
2-{4-[(1S,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carbonyl](2H8)piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine
Synonyms
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-bicyclo[2.2.2]octa-2,5-dienyl-carbonyl)-(piperazine-d8)
SZL-49-d8
Prazobind-d8
CAS Number
1189701-23-2
PubChem SID
164232783
PubChem CID
71751742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P702152 external link Add to cart
PubChem 71751742 external link
Data Source Data ID Price
TRC
P702152 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 0.9421417  LogD (pH = 7.4) 2.2229514 
Log P 2.448376  Molar Refractivity 121.9264 cm3
Polarizability 45.830505 Å3 Polar Surface Area 93.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
242-245°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P702152 external link
α1-Adrenoceptor alkylating reagent. A labelled Prazosin analog. An antihypertensive.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Piascik, M.T., et al.: J. Pharmacol. Exp. Ther., 251, 878 (1989)
  • • Pitha, J., et al.: J. Med. Chem., 32, 96 (1989)
  • • Mante, S., et al.: Eur. J. Pharmacol., 208, 113 (1989)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle