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

C25H26F3N3O4 — CID 141480866

IUPACethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(CC(F)(F)F)c3)cc1CC2C(C)C
InChIInChI=1S/C25H26F3N3O4/c1-5-35-24(33)19-12-31-20(14(2)3)7-15-6-18(16-10-29-30(11-16)13-25(26,27)28)23(34-4)8-17(15)21(31)9-22(19)32/h6,8-12,14,20H,5,7,13H2,1-4H3
InChIKeyAAVQWEKIZVHUAJ-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 141480866) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID141480866
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Nameethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(CC(F)(F)F)c3)cc1CC2C(C)C
InChIInChI=1S/C25H26F3N3O4/c1-5-35-24(33)19-12-31-20(14(2)3)7-15-6-18(16-10-29-30(11-16)13-25(26,27)28)23(34-4)8-17(15)21(31)9-22(19)32/h6,8-12,14,20H,5,7,13H2,1-4H3
InChIKeyAAVQWEKIZVHUAJ-UHFFFAOYSA-N
XLogP4.88
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 10-methoxy-9-[1-(2-methylpropyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 141480855
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 150609901
ethyl 10-chloro-9-(2-hydroxyethoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118284998
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-(2,2,2-trifluoroethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301645
6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146589200
ethyl 10-chloro-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134223825
9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146535093
ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 154635787
ethyl 6-ethyl-9-hydroxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251974

Frequently Asked Questions

What is the IUPAC name of ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 141480866) is ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(-c3cnn(CC(F)(F)F)c3)cc1CC2C(C)C.
What is the InChIKey of ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is AAVQWEKIZVHUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-5-35-24(33)19-12-31-20(14(2)3)7-15-6-18(16-10-29-30(11-16)13-25(26,27)28)23(34-4)8-17(15)21(31)9-22(19)32/h6,8-12,14,20H,5,7,13H2,1-4H3.
What are the key properties of ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 489.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-methoxy-2-oxo-6-propan-2-yl-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 141480866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).