2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate

C28H24F3N3O7S — CID 11307958

IUPAC2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C28H24F3N3O7S/c1-17(35)41-15-12-34-26(36)24-21-16-20(42(38,39)33-10-13-40-14-11-33)7-9-22(21)32-23(25(24)27(34)37)8-4-18-2-5-19(6-3-18)28(29,30)31/h2-9,16H,10-15H2,1H3/b8-4+
InChIKeyDJVDXXZVNUTONY-XBXARRHUSA-N
MW603.58 g/mol
LogP3.60
Rot. Bonds7

About 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate

2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate (PubChem CID 11307958) has the molecular formula C28H24F3N3O7S and a molecular weight of 603.58 g/mol. Its IUPAC name is 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate
PubChem CID11307958
Molecular FormulaC28H24F3N3O7S
Molecular Weight603.58 g/mol
Exact Mass603.13
IUPAC Name2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C28H24F3N3O7S/c1-17(35)41-15-12-34-26(36)24-21-16-20(42(38,39)33-10-13-40-14-11-33)7-9-22(21)32-23(25(24)27(34)37)8-4-18-2-5-19(6-3-18)28(29,30)31/h2-9,16H,10-15H2,1H3/b8-4+
InChIKeyDJVDXXZVNUTONY-XBXARRHUSA-N
XLogP3.60
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ivachtin
CID 11201705
7-Methyl-12-(morpholine-4-sulfonyl)-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaene-3,5-dione
CID 11581298
Methyl 2-[7-methyl-12-(morpholine-4-sulfonyl)-3,5-dioxo-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl]acetate
CID 11597226
Methyl 3-[7-methyl-12-(morpholine-4-sulfonyl)-3,5-dioxo-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl]propanoate
CID 11619252
4,7-Dimethyl-12-(morpholine-4-sulfonyl)-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaene-3,5-dione
CID 11639401
Pyrrolo[3,4-c]-quinoline-1,3-dione 21a
CID 11179699
2-{7-[4-(Dimethylcarbamoyl)phenyl]-12-(morpholine-4-sulfonyl)-3,5-dioxo-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl}ethyl acetate
CID 11250168
2-[7-Chloro-12-(morpholine-4-sulfonyl)-3,5-dioxo-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl]ethyl acetate
CID 11282766
Pyrrolo[3,4-c]-quinoline-1,3-dione 23
CID 11330337
Pyrrolo[3,4-c]-quinoline-1,3-dione 24
CID 11353611
2-[12-(Morpholine-4-sulfonyl)-3,5-dioxo-7-phenyl-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl]ethyl acetate
CID 11398098
2-[12-(Morpholine-4-sulfonyl)-3,5-dioxo-7-(pyridin-3-yl)-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl]ethyl acetate
CID 11409626

Frequently Asked Questions

What is the IUPAC name of 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
The IUPAC name of 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate (CID 11307958) is 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
The canonical SMILES for 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate is CC(=O)OCCN1C(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O.
What is the InChIKey of 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
The InChIKey is DJVDXXZVNUTONY-XBXARRHUSA-N. The full InChI is InChI=1S/C28H24F3N3O7S/c1-17(35)41-15-12-34-26(36)24-21-16-20(42(38,39)33-10-13-40-14-11-33)7-9-22(21)32-23(25(24)27(34)37)8-4-18-2-5-19(6-3-18)28(29,30)31/h2-9,16H,10-15H2,1H3/b8-4+.
What are the key properties of 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate has a molecular weight of 603.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-morpholin-4-ylsulfonyl-1,3-dioxo-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,4-c]quinolin-2-yl]ethyl acetate is sourced from PubChem (CID 11307958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).