Home > Compound List > Compound details
164251497 molecular structure
click picture or here to close

(8S)-6-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 195587
Molecular Formular: C27H31N5O4
Molecular Mass: 489.56614
Monoisotopic Mass: 489.2376045
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(CC)CC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
Canonical SMILES:
CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2)CC
InChI:
InChI=1S/C27H31N5O4/c1-3-29(4-2)13-8-14-30-17-24(33)31-23(27(30)34)16-21-20-11-5-6-12-22(20)28-25(21)26(31)18-9-7-10-19(15-18)32(35)36/h5-7,9-12,15,23,26,28H,3-4,8,13-14,16-17H2,1-2H3/t23-,26?/m0/s1
InChIKey:
IIIFDCYKXMYQHI-ZZHFZYNASA-N

Cite this record

CBID:195587 http://www.chembase.cn/molecule-195587.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-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-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164251497
PubChem CID
16398609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16398609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169919  H Acceptors
H Donor LogD (pH = 5.5) -0.6940546 
LogD (pH = 7.4) 0.3446188  Log P 2.7483113 
Molar Refractivity 138.0211 cm3 Polarizability 53.394405 Å3
Polar Surface Area 105.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle