[(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate

C28H27F3N4O7S-2 — CID 159708494

About [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate

[(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate (PubChem CID 159708494) has the molecular formula C28H27F3N4O7S-2 and a molecular weight of 620.61 g/mol. Its IUPAC name is [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate
• PubChem CID: 159708494
• Molecular Formula: C28H27F3N4O7S-2
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.16
• IUPAC Name: [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate
• SMILES: COc1ccc2ccc(S(=O)(=O)O)cc2c1.C[N-][C@H]1CCN(Cc2cccc3nc(N)ccc23)C1=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C15H17N4O.C11H10O4S.C2HF3O2/c1-17-13-7-8-19(15(13)20)9-10-3-2-4-12-11(10)5-6-14(16)18-12;1-15-10-4-2-8-3-5-11(16(12,13)14)7-9(8)6-10;3-2(4,5)1(6)7/h2-6,13H,7-9H2,1H3,(H2,16,18);2-7H,1H3,(H,12,13,14);(H,6,7)/q-1;;/p-1/t13-;;/m0../s1
• InChIKey: MYNLJAHYDHUFLR-GXKRWWSZSA-M
• XLogP: 3.32
• TPSA: 177.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate?

The IUPAC name of [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate (CID 159708494) is [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate?

The canonical SMILES for [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate is COc1ccc2ccc(S(=O)(=O)O)cc2c1.C[N-][C@H]1CCN(Cc2cccc3nc(N)ccc23)C1=O.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate?

The InChIKey is MYNLJAHYDHUFLR-GXKRWWSZSA-M. The full InChI is InChI=1S/C15H17N4O.C11H10O4S.C2HF3O2/c1-17-13-7-8-19(15(13)20)9-10-3-2-4-12-11(10)5-6-14(16)18-12;1-15-10-4-2-8-3-5-11(16(12,13)14)7-9(8)6-10;3-2(4,5)1(6)7/h2-6,13H,7-9H2,1H3,(H2,16,18);2-7H,1H3,(H,12,13,14);(H,6,7)/q-1;;/p-1/t13-;;/m0../s1.

What are the key properties of [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate?

[(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate has a molecular weight of 620.61 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(2-aminoquinolin-5-yl)methyl]-2-oxopyrrolidin-3-yl]-methylazanide;7-methoxynaphthalene-2-sulfonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 159708494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).