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10-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

ChemBase ID: 510290
Molecular Formular: C25H25N3O3
Molecular Mass: 415.4843
Monoisotopic Mass: 415.18959168
SMILES and InChIs

SMILES:
c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)c(=O)c2c3n(c1)CCc3ccc2
Canonical SMILES:
Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cn2CCc3c2c(c1=O)ccc3
InChI:
InChI=1S/C25H25N3O3/c1-16-5-3-6-18(13-16)14-27-11-12-28(17(2)24(27)30)25(31)21-15-26-10-9-19-7-4-8-20(22(19)26)23(21)29/h3-8,13,15,17H,9-12,14H2,1-2H3
InChIKey:
SZYBPBCJPPBLNY-UHFFFAOYSA-N

Cite this record

CBID:510290 http://www.chembase.cn/molecule-510290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
IUPAC Traditional name
10-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
Synonyms
5-{[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40503181 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 19.578802  H Acceptors
H Donor LogD (pH = 5.5) 2.80693 
LogD (pH = 7.4) 2.80693  Log P 2.80693 
Molar Refractivity 120.1319 cm3 Polarizability 44.881947 Å3
Polar Surface Area 60.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.27  LOG S -4.17 
Polar Surface Area 62.62 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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