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(8S)-6-[3-(dimethylamino)propyl]-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:
200834
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Molecular Formular:
C26H30N4O3
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Molecular Mass:
446.5414
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Monoisotopic Mass:
446.23179084
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(C)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(C)C
InChI:
InChI=1S/C26H30N4O3/c1-28(2)12-7-13-29-16-23(31)30-22(26(29)32)15-20-19-10-4-5-11-21(19)27-24(20)25(30)17-8-6-9-18(14-17)33-3/h4-6,8-11,14,22,25,27H,7,12-13,15-16H2,1-3H3/t22-,25?/m0/s1
InChIKey:
QKRMGQWGVIDUHD-XADRRFQNSA-N
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Cite this record
CBID:200834 http://www.chembase.cn/molecule-200834.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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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15.169911
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.3866793
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LogD (pH = 7.4)
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0.04476865
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Log P
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1.9370399
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Molar Refractivity
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127.6624 cm3
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Polarizability
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50.380295 Å3
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Polar Surface Area
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68.88 Å2
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Rotatable Bonds
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6
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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