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162214529 molecular structure
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(1S,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

ChemBase ID: 120176
Molecular Formular: C14H20ClN3O2
Molecular Mass: 297.7805
Monoisotopic Mass: 297.12440458
SMILES and InChIs

SMILES:
n12c([C@@H]3CN(C(=O)CNC)C[C@H](C2)C3)cccc1=O.Cl
Canonical SMILES:
CNCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
InChI:
InChI=1S/C14H19N3O2.ClH/c1-15-6-14(19)16-7-10-5-11(9-16)12-3-2-4-13(18)17(12)8-10;/h2-4,10-11,15H,5-9H2,1H3;1H
InChIKey:
AZPNNFYIXVQJPP-UHFFFAOYSA-N

Cite this record

CBID:120176 http://www.chembase.cn/molecule-120176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride
(1R,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride
IUPAC Traditional name
(1S,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride
(1R,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride
Synonyms
(1R,5S)-3-(2-(methylamino)acetyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride
PubChem SID
162214529
PubChem CID
56763464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56763464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.1373577  LogD (pH = 7.4) -2.585885 
Log P -1.1614608  Molar Refractivity 74.6285 cm3
Polarizability 27.800093 Å3 Polar Surface Area 52.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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