1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C19H28F3N5O3 — CID 155857733

About 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155857733) has the molecular formula C19H28F3N5O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155857733
• Molecular Formula: C19H28F3N5O3
• Molecular Weight: 431.46 g/mol
• Exact Mass: 431.21
• IUPAC Name: 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
• SMILES: C=CCN1CCN(C)C2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N5O.C2HF3O2/c1-4-8-22-13-12-20(3)17(16(22)23)5-9-21(10-6-17)14-15-18-7-11-19(15)2;3-2(4,5)1(6)7/h4,7,11H,1,5-6,8-10,12-14H2,2-3H3;(H,6,7)
• InChIKey: SMIPOOVZUFEISL-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.46
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155857733) is 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is C=CCN1CCN(C)C2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

The InChIKey is SMIPOOVZUFEISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.C2HF3O2/c1-4-8-22-13-12-20(3)17(16(22)23)5-9-21(10-6-17)14-15-18-7-11-19(15)2;3-2(4,5)1(6)7/h4,7,11H,1,5-6,8-10,12-14H2,2-3H3;(H,6,7).

What are the key properties of 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-9-[(1-methylimidazol-2-yl)methyl]-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).