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646066-59-3(anhydrous) molecular structure
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3-{12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carbonyloxy}propyl 12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate hydrate

ChemBase ID: 153946
Molecular Formular: C33H28N6O7
Molecular Mass: 620.61142
Monoisotopic Mass: 620.20194727
SMILES and InChIs

SMILES:
CN1Cc2c(ncn2c2ccc(cc2C1=O)C#C)C(=O)OCCCOC(=O)c1c2n(cn1)c1ccc(cc1C(=O)N(C2)C)C#C.O
Canonical SMILES:
C#Cc1ccc2c(c1)C(=O)N(C)Cc1n2cnc1C(=O)OCCCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)C#C.O
InChI:
InChI=1S/C33H26N6O6.H2O/c1-5-20-8-10-24-22(14-20)30(40)36(3)16-26-28(34-18-38(24)26)32(42)44-12-7-13-45-33(43)29-27-17-37(4)31(41)23-15-21(6-2)9-11-25(23)39(27)19-35-29;/h1-2,8-11,14-15,18-19H,7,12-13,16-17H2,3-4H3;1H2
InChIKey:
KMNXXZIAPMJRKU-UHFFFAOYSA-N

Cite this record

CBID:153946 http://www.chembase.cn/molecule-153946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carbonyloxy}propyl 12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate hydrate
IUPAC Traditional name
3-{12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carbonyloxy}propyl 12-ethynyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate hydrate
Synonyms
Bis[8-ethynyl-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid] 1,3-propanediyl ester hydrate
Xli 093 hydrate
CAS Number
646066-59-3(anhydrous)
MDL Number
MFCD08705422
PubChem SID
162248085
24724668
PubChem CID
16079020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
X4628 external link Add to cart Please log in.
Data Source Data ID
PubChem 16079020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.075581126  LogD (pH = 7.4) -0.07076163 
Log P -0.0707  Molar Refractivity 179.1682 cm3
Polarizability 61.5638 Å3 Polar Surface Area 128.86 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ~16 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
off-white powder expand Show data source
MSDS Link
Download 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C33H26N6O6 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - X4628 external link
Biochem/physiol Actions
Xli 093 is α5 subtype selective benzodiazepine/GABAA receptor antagonist. Xli 093 shows Ki = 5 nM at the α5 receptor in Ltk- cell membranes expressing human α5β3γ2 receptors; little or no affinity at other BDZ/ GABAA subtypes; does not trigger chloride currents in any subtype of tested subtypes, up to 1 μM in concentration; dose-dependently and completely inhibits diazepam stimulated currents in α5β3γ2 receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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