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methyl 3-benzamido-5-{[(3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 510165
Molecular Formular: C29H30N4O5
Molecular Mass: 514.5723
Monoisotopic Mass: 514.22162008
SMILES and InChIs

SMILES:
c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(OC)ccc1)NC(=O)c1ccccc1)C(=O)OC
Canonical SMILES:
COc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC
InChI:
InChI=1S/C29H30N4O5/c1-36-22-11-6-8-19(14-22)16-30-21-15-24-25(32-28(34)20-9-4-3-5-10-20)26(29(35)37-2)33(27(24)31-17-21)18-23-12-7-13-38-23/h3-6,8-11,14-15,17,23,30H,7,12-13,16,18H2,1-2H3,(H,32,34)
InChIKey:
GOUDSHLVGIGQGT-UHFFFAOYSA-N

Cite this record

CBID:510165 http://www.chembase.cn/molecule-510165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-benzamido-5-{[(3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 3-benzamido-5-{[(3-methoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 3-(benzoylamino)-5-[(3-methoxybenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40482633 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 14.082287  H Acceptors
H Donor LogD (pH = 5.5) 4.5610437 
LogD (pH = 7.4) 4.568904  Log P 4.5690055 
Molar Refractivity 146.7975 cm3 Polarizability 55.19688 Å3
Polar Surface Area 103.71 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.68  LOG S -7.6 
Polar Surface Area 103.71 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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