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(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200411
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Molecular Formular:
C29H31N3O3
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Molecular Mass:
469.57474
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Monoisotopic Mass:
469.23654187
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC1=CCCCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC1=CCCCC1
InChI:
InChI=1S/C29H31N3O3/c1-35-21-11-7-10-20(16-21)28-27-23(22-12-5-6-13-24(22)30-27)17-25-29(34)31(18-26(33)32(25)28)15-14-19-8-3-2-4-9-19/h5-8,10-13,16,25,28,30H,2-4,9,14-15,17-18H2,1H3/t25-,28?/m0/s1
InChIKey:
BRYJNWWAKNYAJH-ALLRNTDFSA-N
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Cite this record
CBID:200411 http://www.chembase.cn/molecule-200411.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.16991
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.9337542
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LogD (pH = 7.4)
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3.9337542
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Log P
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3.9337542
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Molar Refractivity
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136.0509 cm3
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Polarizability
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53.415703 Å3
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Polar Surface Area
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65.64 Å2
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Rotatable Bonds
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5
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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