4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C22H17F3N4O4S — CID 68763891

IUPAC4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESNc1cccc2nccc(CN3C(=O)N(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C(=O)C34CC4)c12
InChIInChI=1S/C22H17F3N4O4S/c23-22(24,25)34(32,33)15-6-4-14(5-7-15)29-19(30)21(9-10-21)28(20(29)31)12-13-8-11-27-17-3-1-2-16(26)18(13)17/h1-8,11H,9-10,12,26H2
InChIKeyHABXALAVJBYGCY-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.61
Rot. Bonds4

About 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 68763891) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID68763891
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESNc1cccc2nccc(CN3C(=O)N(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C(=O)C34CC4)c12
InChIInChI=1S/C22H17F3N4O4S/c23-22(24,25)34(32,33)15-6-4-14(5-7-15)29-19(30)21(9-10-21)28(20(29)31)12-13-8-11-27-17-3-1-2-16(26)18(13)17/h1-8,11H,9-10,12,26H2
InChIKeyHABXALAVJBYGCY-UHFFFAOYSA-N
XLogP3.61
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 68763891) is 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is Nc1cccc2nccc(CN3C(=O)N(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C(=O)C34CC4)c12.
What is the InChIKey of 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is HABXALAVJBYGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c23-22(24,25)34(32,33)15-6-4-14(5-7-15)29-19(30)21(9-10-21)28(20(29)31)12-13-8-11-27-17-3-1-2-16(26)18(13)17/h1-8,11H,9-10,12,26H2.
What are the key properties of 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 490.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-aminoquinolin-4-yl)methyl]-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 68763891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).