methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C30H35F3N3O4S+ — CID 87391623

About methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 87391623) has the molecular formula C30H35F3N3O4S+ and a molecular weight of 590.69 g/mol. Its IUPAC name is methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
• PubChem CID: 87391623
• Molecular Formula: C30H35F3N3O4S+
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.23
• IUPAC Name: methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
• SMILES: COC(=O)c1c(C[N+]2(C3CCNCC3)CCCCC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12
• InChI: InChI=1S/C30H35F3N3O4S/c1-40-29(37)27-24-18-23(41(2,38)39)9-10-26(24)35-28(20-7-6-8-21(17-20)30(31,32)33)25(27)19-36(15-4-3-5-16-36)22-11-13-34-14-12-22/h6-10,17-18,22,34H,3-5,11-16,19H2,1-2H3/q+1
• InChIKey: NBDVIGGLFLOLJK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

The IUPAC name of methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 87391623) is methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1c(C[N+]2(C3CCNCC3)CCCCC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12.

What is the InChIKey of methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

The InChIKey is NBDVIGGLFLOLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N3O4S/c1-40-29(37)27-24-18-23(41(2,38)39)9-10-26(24)35-28(20-7-6-8-21(17-20)30(31,32)33)25(27)19-36(15-4-3-5-16-36)22-11-13-34-14-12-22/h6-10,17-18,22,34H,3-5,11-16,19H2,1-2H3/q+1.

What are the key properties of methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?

methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 590.69 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 87391623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).