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

C26H28F3N3O4 — CID 135228489

IUPACethyl 6-tert-butyl-10-methoxy-2-oxo-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)C
InChIInChI=1S/C26H28F3N3O4/c1-6-36-24(34)19-13-32-20(10-21(19)33)17-9-22(35-5)18(7-15(17)8-23(32)25(2,3)4)16-11-30-31(12-16)14-26(27,28)29/h7,9-13,23H,6,8,14H2,1-5H3
InChIKeyBGBKFUFROFZSRM-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.27
Rot. Bonds5

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

ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 135228489) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID135228489
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Nameethyl 6-tert-butyl-10-methoxy-2-oxo-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)C
InChIInChI=1S/C26H28F3N3O4/c1-6-36-24(34)19-13-32-20(10-21(19)33)17-9-22(35-5)18(7-15(17)8-23(32)25(2,3)4)16-11-30-31(12-16)14-26(27,28)29/h7,9-13,23H,6,8,14H2,1-5H3
InChIKeyBGBKFUFROFZSRM-UHFFFAOYSA-N
XLogP5.27
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 135228489) is ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-10-methoxy-2-oxo-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)C.
What is the InChIKey of ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is BGBKFUFROFZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-6-36-24(34)19-13-32-20(10-21(19)33)17-9-22(35-5)18(7-15(17)8-23(32)25(2,3)4)16-11-30-31(12-16)14-26(27,28)29/h7,9-13,23H,6,8,14H2,1-5H3.
What are the key properties of ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 503.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-10-methoxy-2-oxo-9-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 135228489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).