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6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one

ChemBase ID: 322958
Molecular Formular: C30H29N3O2
Molecular Mass: 463.57016
Monoisotopic Mass: 463.22597718
SMILES and InChIs

SMILES:
c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1Cc2c(CC1)cccc2
Canonical SMILES:
O=c1cc(C)n(c(c1C(=O)N1CCc2c(C1)cccc2)CCc1ccccc1)Cc1ccccn1
InChI:
InChI=1S/C30H29N3O2/c1-22-19-28(34)29(30(35)32-18-16-24-11-5-6-12-25(24)20-32)27(15-14-23-9-3-2-4-10-23)33(22)21-26-13-7-8-17-31-26/h2-13,17,19H,14-16,18,20-21H2,1H3
InChIKey:
VPNHKTDCAKISHZ-UHFFFAOYSA-N

Cite this record

CBID:322958 http://www.chembase.cn/molecule-322958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridin-4-one
IUPAC Traditional name
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
Synonyms
3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-4(1H)-pyridinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 4.724757  LogD (pH = 7.4) 4.7419033 
Log P 4.742127  Molar Refractivity 141.3149 cm3
Polarizability 52.9728 Å3 Polar Surface Area 53.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.86  LOG S -6.16 
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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