(6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O5 — CID 155823731

About (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)

(6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823731) has the molecular formula C22H27F6N3O5 and a molecular weight of 527.46 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823731
• Molecular Formula: C22H27F6N3O5
• Molecular Weight: 527.46 g/mol
• Exact Mass: 527.19
• IUPAC Name: (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCCC12CCN(C(=O)c1ccc(C)nc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O.2C2HF3O2/c1-3-10-21-11-4-7-18(21)8-12-20(13-9-18)17(22)16-6-5-15(2)19-14-16;2*3-2(4,5)1(6)7/h3,5-6,14H,1,4,7-13H2,2H3;2*(H,6,7)
• InChIKey: MPCUNVCUPQKHOV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155823731) is (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCCC12CCN(C(=O)c1ccc(C)nc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MPCUNVCUPQKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O.2C2HF3O2/c1-3-10-21-11-4-7-18(21)8-12-20(13-9-18)17(22)16-6-5-15(2)19-14-16;2*3-2(4,5)1(6)7/h3,5-6,14H,1,4,7-13H2,2H3;2*(H,6,7).

What are the key properties of (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

(6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 527.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).