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2,7-dimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
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ChemBase ID:
224834
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Molecular Formular:
C29H31N3O4
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Molecular Mass:
485.57414
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Monoisotopic Mass:
485.23145649
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SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CCC(=O)N1CCN(c3ncccc3)CC1)C)cc1c(oc3c1CCCC3)c2C
Canonical SMILES:
O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
InChI:
InChI=1S/C29H31N3O4/c1-18-20(10-11-26(33)32-15-13-31(14-16-32)25-9-5-6-12-30-25)29(34)36-27-19(2)28-23(17-22(18)27)21-7-3-4-8-24(21)35-28/h5-6,9,12,17H,3-4,7-8,10-11,13-16H2,1-2H3
InChIKey:
JVQXNHLEDYDFIW-UHFFFAOYSA-N
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Cite this record
CBID:224834 http://www.chembase.cn/molecule-224834.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,7-dimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
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IUPAC Traditional name
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2,7-dimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.8244882
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LogD (pH = 7.4)
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4.649591
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Log P
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4.6915274
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Molar Refractivity
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138.7719 cm3
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Polarizability
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53.365875 Å3
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Polar Surface Area
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75.88 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent