tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate

C28H28F3N5O5 — CID 118084270

IUPACtert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate
SMILESCc1cn(-c2ccc3n(c2=O)CC(C)N(Cc2cn(C(=O)OC(C)(C)C)c4ccc(OC(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C28H28F3N5O5/c1-16-11-33(15-32-16)22-8-9-23-25(38)34(17(2)12-35(23)24(22)37)13-18-14-36(26(39)41-27(3,4)5)21-7-6-19(10-20(18)21)40-28(29,30)31/h6-11,14-15,17H,12-13H2,1-5H3
InChIKeyQJTVJSCMXSUPBM-UHFFFAOYSA-N
MW571.56 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate

tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate (PubChem CID 118084270) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate
PubChem CID118084270
Molecular FormulaC28H28F3N5O5
Molecular Weight571.56 g/mol
Exact Mass571.20
IUPAC Nametert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate
SMILESCc1cn(-c2ccc3n(c2=O)CC(C)N(Cc2cn(C(=O)OC(C)(C)C)c4ccc(OC(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C28H28F3N5O5/c1-16-11-33(15-32-16)22-8-9-23-25(38)34(17(2)12-35(23)24(22)37)13-18-14-36(26(39)41-27(3,4)5)21-7-6-19(10-20(18)21)40-28(29,30)31/h6-11,14-15,17H,12-13H2,1-5H3
InChIKeyQJTVJSCMXSUPBM-UHFFFAOYSA-N
XLogP5.02
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[1-[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)indole-1-carboxylate
CID 118084244
(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90286694
ethane;3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 144669726
3-methyl-7-(4-methylimidazol-1-yl)-2-[1-[1-methyl-5-(trifluoromethyl)indol-3-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073032
2-[[(1aR,6bR)-1a-methyl-1-oxo-5-(trifluoromethoxy)cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 155068335
2-[[(1aS,6bS)-1a-methyl-5-(trifluoromethoxy)-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122439908
2-[(6-bromo-2-methyl-3,4-dihydrochromen-2-yl)methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118555652
2-[1-(5-chloro-1-cyclopropyl-6-fluoroindol-3-yl)ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073146
7-(4-methylimidazol-1-yl)-2-[[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447051
7-(4-methylimidazol-1-yl)-2-(1,1,1-trifluorobutan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 162565850
3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione
CID 146383866
7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate (CID 118084270) is tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate is Cc1cn(-c2ccc3n(c2=O)CC(C)N(Cc2cn(C(=O)OC(C)(C)C)c4ccc(OC(F)(F)F)cc24)C3=O)cn1.
What is the InChIKey of tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate?
The InChIKey is QJTVJSCMXSUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c1-16-11-33(15-32-16)22-8-9-23-25(38)34(17(2)12-35(23)24(22)37)13-18-14-36(26(39)41-27(3,4)5)21-7-6-19(10-20(18)21)40-28(29,30)31/h6-11,14-15,17H,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate?
tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate has a molecular weight of 571.56 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-methyl-7-(4-methylimidazol-1-yl)-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-5-(trifluoromethoxy)indole-1-carboxylate is sourced from PubChem (CID 118084270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).