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3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

ChemBase ID: 340026
Molecular Formular: C27H29N3O2
Molecular Mass: 427.53806
Monoisotopic Mass: 427.22597718
SMILES and InChIs

SMILES:
n1(c(=O)c(cc2c1CCN(C2)Cc1ccncc1)c1cc(C(=O)C)ccc1)CC=C(C)C
Canonical SMILES:
CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)Cc1ccncc1)C
InChI:
InChI=1S/C27H29N3O2/c1-19(2)9-14-30-26-10-13-29(17-21-7-11-28-12-8-21)18-24(26)16-25(27(30)32)23-6-4-5-22(15-23)20(3)31/h4-9,11-12,15-16H,10,13-14,17-18H2,1-3H3
InChIKey:
SJRNAJCVCWFMSL-UHFFFAOYSA-N

Cite this record

CBID:340026 http://www.chembase.cn/molecule-340026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
Synonyms
3-(3-acetylphenyl)-1-(3-methyl-2-buten-1-yl)-6-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13814440 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 15.994616  H Acceptors
H Donor LogD (pH = 5.5) 1.6902046 
LogD (pH = 7.4) 2.6869686  Log P 2.7393563 
Molar Refractivity 131.1212 cm3 Polarizability 49.176697 Å3
Polar Surface Area 53.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.61  LOG S -4.28 
Polar Surface Area 55.2 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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