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Also known as: 881386-12-5, Ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, Schembl15174803, Zinc100469416
Molecular Formula
C27H29BrN4O5
Molecular Weight
569.4  g/mol
InChI Key
OUHRTPGKRLEZKI-UHFFFAOYSA-N
FDA UNII
NR729P2SS7

881386-12-5
1 2D Structure

881386-12-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
2.1.2 InChI
InChI=1S/C27H29BrN4O5/c1-3-37-27(35)24-22-15-17-31(19-9-7-18(8-10-19)29-23(33)6-4-5-16-28)26(34)25(22)32(30-24)20-11-13-21(36-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3,(H,29,33)
2.1.3 InChI Key
OUHRTPGKRLEZKI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)NC(=O)CCCCBr)C4=CC=C(C=C4)OC
2.2 Other Identifiers
2.2.1 UNII
NR729P2SS7
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 881386-12-5

2. Ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

3. Schembl15174803

4. Zinc100469416

2.4 Create Date
2013-08-08
3 Chemical and Physical Properties
Molecular Weight 569.4 g/mol
Molecular Formula C27H29BrN4O5
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area103
Heavy Atom Count37
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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