(3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol

C28H28N6O3 — CID 155244351

About (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol

(3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol (PubChem CID 155244351) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol.

Molecular Properties

• Compound Name: (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol
• PubChem CID: 155244351
• Molecular Formula: C28H28N6O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol
• SMILES: OC(O)C[C@H](c1cnc2ccccc2n1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
• InChI: InChI=1S/C28H28N6O3/c35-27(36)15-26(24-17-30-22-5-1-2-6-23(22)33-24)34-25-10-9-21(14-19(25)16-31-34)37-13-11-20-8-7-18-4-3-12-29-28(18)32-20/h1-2,5-10,14,16-17,26-27,35-36H,3-4,11-13,15H2,(H,29,32)/t26-/m1/s1
• InChIKey: CXRWLYGCGORGGQ-AREMUKBSSA-N
• XLogP: 3.64
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol?

The IUPAC name of (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol (CID 155244351) is (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol.

What is the SMILES notation for (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol?

The canonical SMILES for (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol is OC(O)C[C@H](c1cnc2ccccc2n1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.

What is the InChIKey of (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol?

The InChIKey is CXRWLYGCGORGGQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28N6O3/c35-27(36)15-26(24-17-30-22-5-1-2-6-23(22)33-24)34-25-10-9-21(14-19(25)16-31-34)37-13-11-20-8-7-18-4-3-12-29-28(18)32-20/h1-2,5-10,14,16-17,26-27,35-36H,3-4,11-13,15H2,(H,29,32)/t26-/m1/s1.

What are the key properties of (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol?

(3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol has a molecular weight of 496.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-quinoxalin-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propane-1,1-diol is sourced from PubChem (CID 155244351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).