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35142-68-8 molecular structure
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2-[1-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)-1H-1,2-diazepin-4-yl]ethan-1-ol

ChemBase ID: 127717
Molecular Formular: C24H25N3O
Molecular Mass: 371.4748
Monoisotopic Mass: 371.19976244
SMILES and InChIs

SMILES:
OCCC1=CC=CN(N=C1)CCCN1c2ccccc2C=Cc2ccccc12
Canonical SMILES:
OCCC1=CC=CN(N=C1)CCCN1c2ccccc2C=Cc2c1cccc2
InChI:
InChI=1S/C24H25N3O/c28-18-14-20-7-5-15-26(25-19-20)16-6-17-27-23-10-3-1-8-21(23)12-13-22-9-2-4-11-24(22)27/h1-5,7-13,15,19,28H,6,14,16-18H2
InChIKey:
ZINSSHRARDCSFF-UHFFFAOYSA-N

Cite this record

CBID:127717 http://www.chembase.cn/molecule-127717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)-1H-1,2-diazepin-4-yl]ethan-1-ol
IUPAC Traditional name
homopipramol
Synonyms
Homopipramol
CAS Number
35142-68-8
PubChem SID
162222035
PubChem CID
216247
20055332
Chemspider ID
16736632
Unique Ingredient Identifier
09YNW8E5CT
Wikipedia Title
Homopipramol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.916973  H Acceptors
H Donor LogD (pH = 5.5) 2.264086 
LogD (pH = 7.4) 3.3997047  Log P 3.4766865 
Molar Refractivity 118.1724 cm3 Polarizability 43.645626 Å3
Polar Surface Area 39.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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