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1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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ChemBase ID:
340396
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Molecular Formular:
C30H29N3O3
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Molecular Mass:
479.56956
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Monoisotopic Mass:
479.2208918
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SMILES and InChIs
SMILES:
n1(c(=O)c(cc2c1CCN(C2)C(=O)COc1ccccc1)c1c2c(nc(cc2)C)ccc1)CC1CC1
Canonical SMILES:
O=C(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C)COc1ccccc1
InChI:
InChI=1S/C30H29N3O3/c1-20-10-13-25-24(8-5-9-27(25)31-20)26-16-22-18-32(29(34)19-36-23-6-3-2-4-7-23)15-14-28(22)33(30(26)35)17-21-11-12-21/h2-10,13,16,21H,11-12,14-15,17-19H2,1H3
InChIKey:
LXQGXPQNZHZWPB-UHFFFAOYSA-N
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Cite this record
CBID:340396 http://www.chembase.cn/molecule-340396.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
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Synonyms
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1-(cyclopropylmethyl)-3-(2-methyl-5-quinolinyl)-6-(phenoxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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16.539309
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.104432
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LogD (pH = 7.4)
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3.1267693
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Log P
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3.127062
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Molar Refractivity
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139.8326 cm3
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Polarizability
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54.593033 Å3
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Polar Surface Area
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62.74 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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4.05
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LOG S
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-6.03
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Polar Surface Area
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64.43 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent