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N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

ChemBase ID: 322112
Molecular Formular: C22H26N4O3
Molecular Mass: 394.46684
Monoisotopic Mass: 394.20049071
SMILES and InChIs

SMILES:
c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1cnccc1)OC)C1CCCC1
Canonical SMILES:
COc1nc2CN(C(=O)c2cc1CNC(=O)CCc1cccnc1)C1CCCC1
InChI:
InChI=1S/C22H26N4O3/c1-29-21-16(13-24-20(27)9-8-15-5-4-10-23-12-15)11-18-19(25-21)14-26(22(18)28)17-6-2-3-7-17/h4-5,10-12,17H,2-3,6-9,13-14H2,1H3,(H,24,27)
InChIKey:
HYVQYPJOFKFWHW-UHFFFAOYSA-N

Cite this record

CBID:322112 http://www.chembase.cn/molecule-322112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
IUPAC Traditional name
N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
Synonyms
N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-pyridin-3-ylpropanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11242291 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 13.947555  H Acceptors
H Donor LogD (pH = 5.5) 1.5916905 
LogD (pH = 7.4) 1.6822819  Log P 1.6836042 
Molar Refractivity 109.0784 cm3 Polarizability 41.655003 Å3
Polar Surface Area 84.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.87  LOG S -1.52 
Polar Surface Area 84.42 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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