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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

ChemBase ID: 340396
Molecular Formular: C30H29N3O3
Molecular Mass: 479.56956
Monoisotopic Mass: 479.2208918
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

Cite this record

CBID:340396 http://www.chembase.cn/molecule-340396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-(2-phenoxyacetyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
Synonyms
1-(cyclopropylmethyl)-3-(2-methyl-5-quinolinyl)-6-(phenoxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13867410 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)
Acid pKa 16.539309  H Acceptors
H Donor LogD (pH = 5.5) 3.104432 
LogD (pH = 7.4) 3.1267693  Log P 3.127062 
Molar Refractivity 139.8326 cm3 Polarizability 54.593033 Å3
Polar Surface Area 62.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.05  LOG S -6.03 
Polar Surface Area 64.43 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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