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164256291 molecular structure
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(8S)-6-[3-(dibutylamino)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

ChemBase ID: 200381
Molecular Formular: C32H42N4O3
Molecular Mass: 530.70088
Monoisotopic Mass: 530.32569122
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(CCCC)CCCC)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
CCCCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2)CCCC
InChI:
InChI=1S/C32H42N4O3/c1-4-6-16-34(17-7-5-2)18-11-19-35-22-29(37)36-28(32(35)38)21-26-25-14-8-9-15-27(25)33-30(26)31(36)23-12-10-13-24(20-23)39-3/h8-10,12-15,20,28,31,33H,4-7,11,16-19,21-22H2,1-3H3/t28-,31?/m0/s1
InChIKey:
QVGDYEKEFSCDOK-NPHAVVRNSA-N

Cite this record

CBID:200381 http://www.chembase.cn/molecule-200381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-[3-(dibutylamino)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
IUPAC Traditional name
(8S)-6-[3-(dibutylamino)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
PubChem SID
164256291
PubChem CID
16399623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169918  H Acceptors
H Donor LogD (pH = 5.5) 1.1024059 
LogD (pH = 7.4) 1.7405936  Log P 4.584838 
Molar Refractivity 155.4096 cm3 Polarizability 61.445908 Å3
Polar Surface Area 68.88 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

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PATENTS

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