(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid

C25H30F3N3O5 — CID 171694052

About (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid

(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171694052) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171694052
• Molecular Formula: C25H30F3N3O5
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.21
• IUPAC Name: (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(=O)N2CCC3(CC2)COCCN(Cc2cccnc2)C3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29N3O3.C2HF3O2/c1-28-21-6-4-20(5-7-21)22(27)26-11-8-23(9-12-26)17-25(13-14-29-18-23)16-19-3-2-10-24-15-19;3-2(4,5)1(6)7/h2-7,10,15H,8-9,11-14,16-18H2,1H3;(H,6,7)
• InChIKey: VTBJRVAWAWLZKV-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 171694052) is (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)N2CCC3(CC2)COCCN(Cc2cccnc2)C3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is VTBJRVAWAWLZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.C2HF3O2/c1-28-21-6-4-20(5-7-21)22(27)26-11-8-23(9-12-26)17-25(13-14-29-18-23)16-19-3-2-10-24-15-19;3-2(4,5)1(6)7/h2-7,10,15H,8-9,11-14,16-18H2,1H3;(H,6,7).

What are the key properties of (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 509.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).