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164266151 molecular structure
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3'-phenyl-5-(2-phenylethyl)-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione

ChemBase ID: 210241
Molecular Formular: C29H28N4O3
Molecular Mass: 480.55762
Monoisotopic Mass: 480.21614078
SMILES and InChIs

SMILES:
C12(C(=O)N(C(=O)NC1=O)CCc1ccccc1)C1N(c3c(C2)cccc3)CCN(C1)c1ccccc1
Canonical SMILES:
O=C1NC(=O)C2(C(=O)N1CCc1ccccc1)Cc1ccccc1N1C2CN(CC1)c1ccccc1
InChI:
InChI=1S/C29H28N4O3/c34-26-29(27(35)33(28(36)30-26)16-15-21-9-3-1-4-10-21)19-22-11-7-8-14-24(22)32-18-17-31(20-25(29)32)23-12-5-2-6-13-23/h1-14,25H,15-20H2,(H,30,34,36)
InChIKey:
XFTBJBQROXESQF-UHFFFAOYSA-N

Cite this record

CBID:210241 http://www.chembase.cn/molecule-210241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3'-phenyl-5-(2-phenylethyl)-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione
IUPAC Traditional name
3'-phenyl-5-(2-phenylethyl)-2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione
PubChem SID
164266151
PubChem CID
4836416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.419624  H Acceptors
H Donor LogD (pH = 5.5) 4.7807765 
LogD (pH = 7.4) 4.7477527  Log P 4.7869973 
Molar Refractivity 138.1714 cm3 Polarizability 52.35612 Å3
Polar Surface Area 72.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers 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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