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1,6-naphthyridin-2(1H)-one deriv. 7s

PubChem CID
5328718
Structure
1,6-naphthyridin-2(1H)-one deriv. 7s_small.png
1,6-naphthyridin-2(1H)-one deriv. 7s_3D_Structure.png
Molecular Formula
Synonyms
  • 1,6-naphthyridin-2(1H)-one deriv. 7s
  • BDBM4186
  • CHEMBL110403
  • SCHEMBL6639529
  • 3-(2,6-dichlorophenyl)-1-methyl-7-({4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}amino)-1,2-dihydro-1,6-naphthyridin-2-one
Molecular Weight
538.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-01-30
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,6-naphthyridin-2(1H)-one deriv. 7s.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OJWPICIEUSPJKT-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CN1CCN(CC1)CCOC2=CC=C(C=C2)NC3=NC=C4C=C(C(=O)N(C4=C3)C)C5=C(C=CC=C5Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C28H29Cl2N5O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
538.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
537.1698306 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
537.1698306 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
60.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
789
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Literature

5.1 Consolidated References

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Interactions and Pathways

7.1 Chemical-Target Interactions

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEMBL Target Tree

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS