6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C24H24F3N3O4 — CID 142400964

IUPAC6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(CC(F)(F)F)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C24H24F3N3O4/c1-23(2,3)21-6-13-5-16(14-9-28-29(10-14)12-24(25,26)27)20(34-4)7-15(13)18-8-19(31)17(22(32)33)11-30(18)21/h5,7-11,21H,6,12H2,1-4H3,(H,32,33)
InChIKeyQXEBGADVTXILHS-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.79
Rot. Bonds4

About 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 142400964) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID142400964
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cnn(CC(F)(F)F)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C24H24F3N3O4/c1-23(2,3)21-6-13-5-16(14-9-28-29(10-14)12-24(25,26)27)20(34-4)7-15(13)18-8-19(31)17(22(32)33)11-30(18)21/h5,7-11,21H,6,12H2,1-4H3,(H,32,33)
InChIKeyQXEBGADVTXILHS-UHFFFAOYSA-N
XLogP4.79
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 142400964) is 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1-c1cnn(CC(F)(F)F)c1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is QXEBGADVTXILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-23(2,3)21-6-13-5-16(14-9-28-29(10-14)12-24(25,26)27)20(34-4)7-15(13)18-8-19(31)17(22(32)33)11-30(18)21/h5,7-11,21H,6,12H2,1-4H3,(H,32,33).
What are the key properties of 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 475.47 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 142400964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).