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(2S)-9-(3-methoxy-4-propoxyphenyl)-4-(3-methoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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ChemBase ID:
210257
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Molecular Formular:
C29H35N3O5
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Molecular Mass:
505.6053
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Monoisotopic Mass:
505.25767124
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SMILES and InChIs
SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCOC
InChI:
InChI=1S/C29H35N3O5/c1-5-14-37-23-12-11-19(16-24(23)36-4)21-17-32-25(33)18-31(13-8-15-35-3)28(34)29(32,2)27-26(21)20-9-6-7-10-22(20)30-27/h6-7,9-12,16,21,30H,5,8,13-15,17-18H2,1-4H3/t21?,29-/m0/s1
InChIKey:
YEEWMAVCADVTEB-TXMUIZFDSA-N
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Cite this record
CBID:210257 http://www.chembase.cn/molecule-210257.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-9-(3-methoxy-4-propoxyphenyl)-4-(3-methoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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IUPAC Traditional name
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(2S)-9-(3-methoxy-4-propoxyphenyl)-4-(3-methoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
LogD (pH = 7.4)
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2.7403815
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Log P
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2.7403815
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Molar Refractivity
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141.4197 cm3
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Polarizability
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55.741474 Å3
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Polar Surface Area
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84.1 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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Acid pKa
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14.902265
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.7403815
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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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