4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C24H21F3N4O4S — CID 150120724

IUPAC4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C24H21F3N4O4S/c1-14-13-23(14)21(32)30(15-8-10-16(11-9-15)36(34,35)24(25,26)27)22(33)31(23)19-12-20(29(2)3)28-18-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3
InChIKeyDZETYSZUVVJWRV-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.35
Rot. Bonds4

About 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 150120724) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID150120724
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Name4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1cc(N(C)C)nc2ccccc12
InChIInChI=1S/C24H21F3N4O4S/c1-14-13-23(14)21(32)30(15-8-10-16(11-9-15)36(34,35)24(25,26)27)22(33)31(23)19-12-20(29(2)3)28-18-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3
InChIKeyDZETYSZUVVJWRV-UHFFFAOYSA-N
XLogP4.35
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 150120724) is 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1cc(N(C)C)nc2ccccc12.
What is the InChIKey of 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is DZETYSZUVVJWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c1-14-13-23(14)21(32)30(15-8-10-16(11-9-15)36(34,35)24(25,26)27)22(33)31(23)19-12-20(29(2)3)28-18-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 518.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 150120724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).