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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
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ChemBase ID:
360029
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Molecular Formular:
C32H36N4O5
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Molecular Mass:
556.65204
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Monoisotopic Mass:
556.26857027
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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
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Cite this record
CBID:360029 http://www.chembase.cn/molecule-360029.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.374093
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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5.3518047
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LogD (pH = 7.4)
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5.3608985
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Log P
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5.36106
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Molar Refractivity
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160.5745 cm3
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Polarizability
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60.589756 Å3
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Polar Surface Area
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103.71 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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H Acceptors
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7
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H Donor
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2
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Log P
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5.92
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LOG S
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-8.62
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Polar Surface Area
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103.71 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent