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164256506 molecular structure
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(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200596
Molecular Formular: C27H20Cl2N4O2
Molecular Mass: 503.3793
Monoisotopic Mass: 502.09633126
SMILES and InChIs

SMILES:
N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1c(Cl)cccc1Cl
Canonical SMILES:
O=C1N(/N=C/c2c(Cl)cccc2Cl)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
InChI:
InChI=1S/C27H20Cl2N4O2/c28-20-10-6-11-21(29)19(20)14-30-32-15-24(34)33-23(27(32)35)13-18-17-9-4-5-12-22(17)31-25(18)26(33)16-7-2-1-3-8-16/h1-12,14,23,26,31H,13,15H2/b30-14+/t23-,26?/m0/s1
InChIKey:
HPMXFJFLTDDSFA-KLQVVIRZSA-N

Cite this record

CBID:200596 http://www.chembase.cn/molecule-200596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256506
PubChem CID
16399671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.074601  H Acceptors
H Donor LogD (pH = 5.5) 5.1397657 
LogD (pH = 7.4) 5.1397686  Log P 5.1397686 
Molar Refractivity 136.1267 cm3 Polarizability 53.025692 Å3
Polar Surface Area 68.77 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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REFERENCES

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PATENTS

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