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164256744 molecular structure
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(8S)-6-[3-(dimethylamino)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: 200834
Molecular Formular: C26H30N4O3
Molecular Mass: 446.5414
Monoisotopic Mass: 446.23179084
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(C)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(C)C
InChI:
InChI=1S/C26H30N4O3/c1-28(2)12-7-13-29-16-23(31)30-22(26(29)32)15-20-19-10-4-5-11-21(19)27-24(20)25(30)17-8-6-9-18(14-17)33-3/h4-6,8-11,14,22,25,27H,7,12-13,15-16H2,1-3H3/t22-,25?/m0/s1
InChIKey:
QKRMGQWGVIDUHD-XADRRFQNSA-N

Cite this record

CBID:200834 http://www.chembase.cn/molecule-200834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-[3-(dimethylamino)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-(dimethylamino)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
164256744
PubChem CID
16399727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169911  H Acceptors
H Donor LogD (pH = 5.5) -1.3866793 
LogD (pH = 7.4) 0.04476865  Log P 1.9370399 
Molar Refractivity 127.6624 cm3 Polarizability 50.380295 Å3
Polar Surface Area 68.88 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

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PATENTS

PATENTS

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