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53600-24-1 molecular structure
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19-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

ChemBase ID: 304366
Molecular Formular: C18H13N3O2
Molecular Mass: 303.31472
Monoisotopic Mass: 303.10077667
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)c2n(CC1)c(=O)c1c(n2)c(ccc1)O
Canonical SMILES:
Oc1cccc2c1nc1c3[nH]c4c(c3CCn1c2=O)cccc4
InChI:
InChI=1S/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2
InChIKey:
IBBYAIMGJMOBLQ-UHFFFAOYSA-N

Cite this record

CBID:304366 http://www.chembase.cn/molecule-304366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
19-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
IUPAC Traditional name
19-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
Synonyms
1-Hydroxyrutecarpine
1-Hydroxyrutaecarpine
CAS Number
53600-24-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00528
Data Source Data ID Price
BioBioPha
BBP00528 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.588082  H Acceptors
H Donor LogD (pH = 5.5) 2.6028693 
LogD (pH = 7.4) 2.391504  Log P 2.6063774 
Molar Refractivity 89.2116 cm3 Polarizability 33.32424 Å3
Polar Surface Area 68.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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