2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)

C22H31F6N5O5 — CID 155857663

About 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857663) has the molecular formula C22H31F6N5O5 and a molecular weight of 559.51 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155857663
• Molecular Formula: C22H31F6N5O5
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.22
• IUPAC Name: 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCN(C(C)C)C(=O)C12CCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H29N5O.2C2HF3O2/c1-5-8-22-11-12-23(15(2)3)17(24)18(22)6-9-21(14-18)13-16-19-7-10-20(16)4;2*3-2(4,5)1(6)7/h5,7,10,15H,1,6,8-9,11-14H2,2-4H3;2*(H,6,7)
• InChIKey: GLSBNJXDMIOCEO-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid) (CID 155857663) is 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCN(C(C)C)C(=O)C12CCN(Cc1nccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GLSBNJXDMIOCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.2C2HF3O2/c1-5-8-22-11-12-23(15(2)3)17(24)18(22)6-9-21(14-18)13-16-19-7-10-20(16)4;2*3-2(4,5)1(6)7/h5,7,10,15H,1,6,8-9,11-14H2,2-4H3;2*(H,6,7).

What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid)?

2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylimidazol-2-yl)methyl]-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).