N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide

C22H26ClF3N2O5S — CID 139462385

About N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide

N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 139462385) has the molecular formula C22H26ClF3N2O5S and a molecular weight of 522.97 g/mol. Its IUPAC name is N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 139462385
• Molecular Formula: C22H26ClF3N2O5S
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.12
• IUPAC Name: N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(NS(=O)(=O)C(F)(F)F)cn1C(C(C)(C)C)C2
• InChI: InChI=1S/C22H26ClF3N2O5S/c1-21(2,3)20-9-13-8-19(33-7-5-6-32-4)15(23)10-14(13)17-11-18(29)16(12-28(17)20)27-34(30,31)22(24,25)26/h8,10-12,20,27H,5-7,9H2,1-4H3
• InChIKey: SNQWIWGJVCOMIC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 139462385) is N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(NS(=O)(=O)C(F)(F)F)cn1C(C(C)(C)C)C2.

What is the InChIKey of N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is SNQWIWGJVCOMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2O5S/c1-21(2,3)20-9-13-8-19(33-7-5-6-32-4)15(23)10-14(13)17-11-18(29)16(12-28(17)20)27-34(30,31)22(24,25)26/h8,10-12,20,27H,5-7,9H2,1-4H3.

What are the key properties of N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide?

N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 522.97 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 139462385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).