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(cyclohexylmethyl)[(6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine

ChemBase ID: 370679
Molecular Formular: C25H34N4O2
Molecular Mass: 422.56306
Monoisotopic Mass: 422.26817635
SMILES and InChIs

SMILES:
c1(nc2c(cc1CNCC1CCCCC1)cc1c(c2)OCO1)N1CC2N(CC1)CCC2
Canonical SMILES:
C1CCC(CC1)CNCc1cc2cc3OCOc3cc2nc1N1CCN2C(C1)CCC2
InChI:
InChI=1S/C25H34N4O2/c1-2-5-18(6-3-1)14-26-15-20-11-19-12-23-24(31-17-30-23)13-22(19)27-25(20)29-10-9-28-8-4-7-21(28)16-29/h11-13,18,21,26H,1-10,14-17H2
InChIKey:
LMDPGKZJXXVFKN-UHFFFAOYSA-N

Cite this record

CBID:370679 http://www.chembase.cn/molecule-370679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(cyclohexylmethyl)[(6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine
IUPAC Traditional name
(cyclohexylmethyl)[(6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amine
Synonyms
(cyclohexylmethyl){[6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18306479 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.0039704  LogD (pH = 7.4) 0.56035197 
Log P 4.4419518  Molar Refractivity 122.7426 cm3
Polarizability 49.040176 Å3 Polar Surface Area 49.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.74  LOG S -3.97 
Polar Surface Area 49.86 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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