8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C25H24F6N4O6 — CID 155833354

About 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833354) has the molecular formula C25H24F6N4O6 and a molecular weight of 590.48 g/mol. Its IUPAC name is 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833354
• Molecular Formula: C25H24F6N4O6
• Molecular Weight: 590.48 g/mol
• Exact Mass: 590.16
• IUPAC Name: 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(OC2CCOC3(C2)CN(Cc2ccc4ccccc4n2)C3)nc1
• InChI: InChI=1S/C21H22N4O2.2C2HF3O2/c1-2-5-19-16(4-1)6-7-17(24-19)13-25-14-21(15-25)12-18(8-11-26-21)27-20-22-9-3-10-23-20;2*3-2(4,5)1(6)7/h1-7,9-10,18H,8,11-15H2;2*(H,6,7)
• InChIKey: DLNHUIZQYADOMW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155833354) is 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(OC2CCOC3(C2)CN(Cc2ccc4ccccc4n2)C3)nc1.

What is the InChIKey of 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DLNHUIZQYADOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.2C2HF3O2/c1-2-5-19-16(4-1)6-7-17(24-19)13-25-14-21(15-25)12-18(8-11-26-21)27-20-22-9-3-10-23-20;2*3-2(4,5)1(6)7/h1-7,9-10,18H,8,11-15H2;2*(H,6,7).

What are the key properties of 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-pyrimidin-2-yloxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).