-
(2S)-9-(4-chlorophenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
-
ChemBase ID:
210035
-
Molecular Formular:
C27H29ClN4O3
-
Molecular Mass:
492.99716
-
Monoisotopic Mass:
492.19281849
-
SMILES and InChIs
SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCN1CCOCC1)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
Canonical SMILES:
Clc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCN1CCOCC1
InChI:
InChI=1S/C27H29ClN4O3/c1-27-25-24(20-4-2-3-5-22(20)29-25)21(18-6-8-19(28)9-7-18)16-32(27)23(33)17-31(26(27)34)11-10-30-12-14-35-15-13-30/h2-9,21,29H,10-17H2,1H3/t21?,27-/m0/s1
InChIKey:
LXOAZBFYBWVYIT-YQAGWJQESA-N
-
Cite this record
CBID:210035 http://www.chembase.cn/molecule-210035.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-9-(4-chlorophenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
|
|
|
IUPAC Traditional name
|
(2S)-9-(4-chlorophenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.902283
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.1135018
|
LogD (pH = 7.4)
|
2.5576198
|
Log P
|
2.567598
|
Molar Refractivity
|
135.2102 cm3
|
Polarizability
|
53.36505 Å3
|
Polar Surface Area
|
68.88 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent