(3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C29H35F6N3O8 — CID 155868446

About (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868446) has the molecular formula C29H35F6N3O8 and a molecular weight of 667.60 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155868446
• Molecular Formula: C29H35F6N3O8
• Molecular Weight: 667.60 g/mol
• Exact Mass: 667.23
• IUPAC Name: (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc(OC)cc(C(=O)N2CCC3(CC2)COC(CN(C)Cc2cccnc2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O4.2C2HF3O2/c1-27(16-19-5-4-8-26-15-19)17-23-14-25(18-32-23)6-9-28(10-7-25)24(29)20-11-21(30-2)13-22(12-20)31-3;2*3-2(4,5)1(6)7/h4-5,8,11-13,15,23H,6-7,9-10,14,16-18H2,1-3H3;2*(H,6,7)
• InChIKey: ZIBBZAMJIUCOFK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 138.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155868446) is (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is COc1cc(OC)cc(C(=O)N2CCC3(CC2)COC(CN(C)Cc2cccnc2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZIBBZAMJIUCOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4.2C2HF3O2/c1-27(16-19-5-4-8-26-15-19)17-23-14-25(18-32-23)6-9-28(10-7-25)24(29)20-11-21(30-2)13-22(12-20)31-3;2*3-2(4,5)1(6)7/h4-5,8,11-13,15,23H,6-7,9-10,14,16-18H2,1-3H3;2*(H,6,7).

What are the key properties of (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

(3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).