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164251515 molecular structure
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1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5,7,9,11,13-heptaene-16-carboxylic acid

ChemBase ID: 195605
Molecular Formular: C20H19N3O2
Molecular Mass: 333.38376
Monoisotopic Mass: 333.14772686
SMILES and InChIs

SMILES:
C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)ccc2c1cccn2)C(=O)O
Canonical SMILES:
OC(=O)C12CCC(C2(C)C)(c2c1nc1ccc3c(c1n2)cccn3)C
InChI:
InChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25)
InChIKey:
XKGSWHLEWGEIKY-UHFFFAOYSA-N

Cite this record

CBID:195605 http://www.chembase.cn/molecule-195605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5,7,9,11,13-heptaene-16-carboxylic acid
IUPAC Traditional name
1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5,7,9,11,13-heptaene-16-carboxylic acid
PubChem SID
164251515
PubChem CID
3159361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.085137  H Acceptors
H Donor LogD (pH = 5.5) 2.2334392 
LogD (pH = 7.4) 0.5781677  Log P 3.4041066 
Molar Refractivity 90.495 cm3 Polarizability 38.31515 Å3
Polar Surface Area 75.97 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

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