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Gpr84 antagonist 8

CAT: 0926-VHC84630-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-VHC84630-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1445846-30-9
MDL Number
MFCD31692401
Smiles
C1CN2C (=CC (=NC2=O) OCC3COCCO3) C4=C1C=C (C=C4) OCC5=CC=CC=N5
Molecular Formula
C23H23N3O5
Molecular Weight
421.4 g/mol
Controlled
No

Chemical Information

GPR84 antagonist 8
CAS Number1445846-30-9
PubChem CID71598639
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Molecular FormulaC23H23N3O5
Molecular Weight421.4
XLogP1.5
Topological Polar Surface Area82.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity711
SMILES
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)OCC5=CC=CC=N5
InChI
InChI=1S/C23H23N3O5/c27-23-25-22(31-15-19-14-28-9-10-29-19)12-21-20-5-4-18(11-16(20)6-8-26(21)23)30-13-17-3-1-2-7-24-17/h1-5,7,11-12,19H,6,8-10,13-15H2
InChIKey
KSGKMLVYIUJQMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GPR84 antagonist 8
CAS: 1445846-30-9
CID: 71598639
Formula: C23H23N3O5
MW: 421.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.4
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass421.16377084
Monoisotopic Mass421.16377084
Topological Polar Surface Area82.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity711
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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