9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C21H28F3N3O5 — CID 155841882

About 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155841882) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155841882
• Molecular Formula: C21H28F3N3O5
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.20
• IUPAC Name: 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: COCCC(=O)N1CCCC2(CCC(=O)N2Cc2cccnc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3O3.C2HF3O2/c1-25-13-6-17(23)21-11-3-7-19(9-12-21)8-5-18(24)22(19)15-16-4-2-10-20-14-16;3-2(4,5)1(6)7/h2,4,10,14H,3,5-9,11-13,15H2,1H3;(H,6,7)
• InChIKey: GTVYBGNJWKSNHB-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155841882) is 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCCC2(CCC(=O)N2Cc2cccnc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is GTVYBGNJWKSNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.C2HF3O2/c1-25-13-6-17(23)21-11-3-7-19(9-12-21)8-5-18(24)22(19)15-16-4-2-10-20-14-16;3-2(4,5)1(6)7/h2,4,10,14H,3,5-9,11-13,15H2,1H3;(H,6,7).

What are the key properties of 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).