2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C27H25F3N4O4S — CID 151736075

IUPAC2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-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)N2c1ccnc2cccc(N3CCCCC3)c12
InChIInChI=1S/C27H25F3N4O4S/c1-17-16-26(17)24(35)33(18-8-10-19(11-9-18)39(37,38)27(28,29)30)25(36)34(26)22-12-13-31-20-6-5-7-21(23(20)22)32-14-3-2-4-15-32/h5-13,17H,2-4,14-16H2,1H3
InChIKeyRLOALSNZBASIJY-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.27
Rot. Bonds4

About 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 151736075) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID151736075
Molecular FormulaC27H25F3N4O4S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Name2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-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)N2c1ccnc2cccc(N3CCCCC3)c12
InChIInChI=1S/C27H25F3N4O4S/c1-17-16-26(17)24(35)33(18-8-10-19(11-9-18)39(37,38)27(28,29)30)25(36)34(26)22-12-13-31-20-6-5-7-21(23(20)22)32-14-3-2-4-15-32/h5-13,17H,2-4,14-16H2,1H3
InChIKeyRLOALSNZBASIJY-UHFFFAOYSA-N
XLogP5.27
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.27
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 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 151736075) is 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-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)N2c1ccnc2cccc(N3CCCCC3)c12.
What is the InChIKey of 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is RLOALSNZBASIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-17-16-26(17)24(35)33(18-8-10-19(11-9-18)39(37,38)27(28,29)30)25(36)34(26)22-12-13-31-20-6-5-7-21(23(20)22)32-14-3-2-4-15-32/h5-13,17H,2-4,14-16H2,1H3.
What are the key properties of 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 558.58 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 151736075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).