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

C23H22F3N3O4 — CID 141480868

IUPAC10-methoxy-2-oxo-6-propan-2-yl-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)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H22F3N3O4/c1-12(2)18-5-13-4-16(14-8-27-28(9-14)11-23(24,25)26)21(33-3)6-15(13)19-7-20(30)17(22(31)32)10-29(18)19/h4,6-10,12,18H,5,11H2,1-3H3,(H,31,32)
InChIKeyQPLGTOPMBUFSBR-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.40
Rot. Bonds5

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

10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 141480868) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID141480868
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name10-methoxy-2-oxo-6-propan-2-yl-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)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H22F3N3O4/c1-12(2)18-5-13-4-16(14-8-27-28(9-14)11-23(24,25)26)21(33-3)6-15(13)19-7-20(30)17(22(31)32)10-29(18)19/h4,6-10,12,18H,5,11H2,1-3H3,(H,31,32)
InChIKeyQPLGTOPMBUFSBR-UHFFFAOYSA-N
XLogP4.40
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 141480868) is 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-methoxy-2-oxo-6-propan-2-yl-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)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is QPLGTOPMBUFSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-12(2)18-5-13-4-16(14-8-27-28(9-14)11-23(24,25)26)21(33-3)6-15(13)19-7-20(30)17(22(31)32)10-29(18)19/h4,6-10,12,18H,5,11H2,1-3H3,(H,31,32).
What are the key properties of 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 461.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 141480868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).