Home > Compound List > Compound details
164265967 molecular structure
click picture or here to close

5',5',7',10'-tetramethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraen-3'-one

ChemBase ID: 210057
Molecular Formular: C25H25N3O
Molecular Mass: 383.4855
Monoisotopic Mass: 383.19976244
SMILES and InChIs

SMILES:
C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N2c3c1cc(cc3C(=CC2(C)C)C)C
Canonical SMILES:
Cc1cc2C(=CC(N3c2c(c1)C1(NCCc2c1[nH]c1c2cccc1)C3=O)(C)C)C
InChI:
InChI=1S/C25H25N3O/c1-14-11-18-15(2)13-24(3,4)28-21(18)19(12-14)25(23(28)29)22-17(9-10-26-25)16-7-5-6-8-20(16)27-22/h5-8,11-13,26-27H,9-10H2,1-4H3
InChIKey:
OKOIDMXEIXEHAI-UHFFFAOYSA-N

Cite this record

CBID:210057 http://www.chembase.cn/molecule-210057.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5',5',7',10'-tetramethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraen-3'-one
IUPAC Traditional name
5',5',7',10'-tetramethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraen-3'-one
PubChem SID
164265967
PubChem CID
2967293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2967293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.00485  H Acceptors
H Donor LogD (pH = 5.5) 3.005434 
LogD (pH = 7.4) 4.073887  Log P 4.13813 
Molar Refractivity 116.7764 cm3 Polarizability 45.64595 Å3
Polar Surface Area 48.13 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