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methyl 5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 360029
Molecular Formular: C32H36N4O5
Molecular Mass: 556.65204
Monoisotopic Mass: 556.26857027
SMILES and InChIs

SMILES:
c1(c(c2c(n1CCOC)ncc(c2)NC1Cc2c(CC1)ccc(c2)OC)NC(=O)CCc1ccccc1)C(=O)OC
Canonical SMILES:
COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCc2c(C1)cc(cc2)OC)NC(=O)CCc1ccccc1
InChI:
InChI=1S/C32H36N4O5/c1-39-16-15-36-30(32(38)41-3)29(35-28(37)14-9-21-7-5-4-6-8-21)27-19-25(20-33-31(27)36)34-24-12-10-22-11-13-26(40-2)18-23(22)17-24/h4-8,11,13,18-20,24,34H,9-10,12,14-17H2,1-3H3,(H,35,37)
InChIKey:
UCWBDTMLLVLTKJ-UHFFFAOYSA-N

Cite this record

CBID:360029 http://www.chembase.cn/molecule-360029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
methyl 1-(2-methoxyethyl)-5-[(7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)amino]-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16750103 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 11.374093  H Acceptors
H Donor LogD (pH = 5.5) 5.3518047 
LogD (pH = 7.4) 5.3608985  Log P 5.36106 
Molar Refractivity 160.5745 cm3 Polarizability 60.589756 Å3
Polar Surface Area 103.71 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.92  LOG S -8.62 
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

INTERNET

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