1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O6 — CID 155830102

About 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830102) has the molecular formula C25H33F6N3O6 and a molecular weight of 585.54 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830102
• Molecular Formula: C25H33F6N3O6
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1CCC2(CCN(C(=O)Cc3ccccn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N3O2.2C2HF3O2/c1-26-16-19-7-8-21(24(19)15-17-5-6-17)9-12-23(13-10-21)20(25)14-18-4-2-3-11-22-18;2*3-2(4,5)1(6)7/h2-4,11,17,19H,5-10,12-16H2,1H3;2*(H,6,7)
• InChIKey: GQPFGFSAMAPJPU-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 155830102) is 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is COCC1CCC2(CCN(C(=O)Cc3ccccn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GQPFGFSAMAPJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.2C2HF3O2/c1-26-16-19-7-8-21(24(19)15-17-5-6-17)9-12-23(13-10-21)20(25)14-18-4-2-3-11-22-18;2*3-2(4,5)1(6)7/h2-4,11,17,19H,5-10,12-16H2,1H3;2*(H,6,7).

What are the key properties of 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?

1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).