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methyl 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(quinolin-4-ylmethyl)piperidin-3-yl]propanoate

ChemBase ID: 865982
Molecular Formular: C30H37N3O4
Molecular Mass: 503.63248
Monoisotopic Mass: 503.27840668
SMILES and InChIs

SMILES:
N1([C@H]2[C@H](CN(Cc3c4c(ncc3)cccc4)CC2)CCC(=O)OC)Cc2c(cc(c(c2)OC)OC)CC1
Canonical SMILES:
COC(=O)CC[C@H]1CN(CC[C@H]1N1CCc2c(C1)cc(c(c2)OC)OC)Cc1ccnc2c1cccc2
InChI:
InChI=1S/C30H37N3O4/c1-35-28-16-21-11-15-33(20-24(21)17-29(28)36-2)27-12-14-32(19-23(27)8-9-30(34)37-3)18-22-10-13-31-26-7-5-4-6-25(22)26/h4-7,10,13,16-17,23,27H,8-9,11-12,14-15,18-20H2,1-3H3/t23-,27+/m0/s1
InChIKey:
CDJQIWXERXUULB-WNCULLNHSA-N

Cite this record

CBID:865982 http://www.chembase.cn/molecule-865982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(3S,4R)-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(quinolin-4-ylmethyl)piperidin-3-yl]propanoate
IUPAC Traditional name
methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(quinolin-4-ylmethyl)piperidin-3-yl]propanoate
Synonyms
methyl 3-[(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-(4-quinolinylmethyl)-3-piperidinyl]propanoate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66775173 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) -0.33010024  LogD (pH = 7.4) 1.4985129 
Log P 3.7422357  Molar Refractivity 144.8746 cm3
Polarizability 57.804348 Å3 Polar Surface Area 64.13 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 3.36  LOG S -3.53 
Polar Surface Area 64.13 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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