6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C29H30F3NO6 — CID 139328858

About 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328858) has the molecular formula C29H30F3NO6 and a molecular weight of 545.55 g/mol. Its IUPAC name is 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 139328858
• Molecular Formula: C29H30F3NO6
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.20
• IUPAC Name: 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1-c1ccc(OC(F)(F)F)cc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
• InChI: InChI=1S/C29H30F3NO6/c1-28(2,3)26-13-18-12-25(38-11-5-10-37-4)21(17-6-8-19(9-7-17)39-29(30,31)32)14-20(18)23-15-24(34)22(27(35)36)16-33(23)26/h6-9,12,14-16,26H,5,10-11,13H2,1-4H3,(H,35,36)
• InChIKey: JWGFDTHYTZWHSV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	6.34
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 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328858) is 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1ccc(OC(F)(F)F)cc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.

What is the InChIKey of 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is JWGFDTHYTZWHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO6/c1-28(2,3)26-13-18-12-25(38-11-5-10-37-4)21(17-6-8-19(9-7-17)39-29(30,31)32)14-20(18)23-15-24(34)22(27(35)36)16-33(23)26/h6-9,12,14-16,26H,5,10-11,13H2,1-4H3,(H,35,36).

What are the key properties of 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 545.55 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).