2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate

C28H28N4O8S — CID 11250168

IUPAC2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(-c3ccc(C(=O)N(C)C)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C28H28N4O8S/c1-17(33)40-15-12-32-27(35)23-21-16-20(41(37,38)31-10-13-39-14-11-31)8-9-22(21)29-25(24(23)28(32)36)18-4-6-19(7-5-18)26(34)30(2)3/h4-9,16H,10-15H2,1-3H3
InChIKeyDJWCSIZYTAGGQO-UHFFFAOYSA-N
MW580.62 g/mol
LogP1.78
Rot. Bonds7

About 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate

2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate (PubChem CID 11250168) has the molecular formula C28H28N4O8S and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate
PubChem CID11250168
Molecular FormulaC28H28N4O8S
Molecular Weight580.62 g/mol
Exact Mass580.16
IUPAC Name2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(-c3ccc(C(=O)N(C)C)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C28H28N4O8S/c1-17(33)40-15-12-32-27(35)23-21-16-20(41(37,38)31-10-13-39-14-11-31)8-9-22(21)29-25(24(23)28(32)36)18-4-6-19(7-5-18)26(34)30(2)3/h4-9,16H,10-15H2,1-3H3
InChIKeyDJWCSIZYTAGGQO-UHFFFAOYSA-N
XLogP1.78
TPSA143.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-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
2-[12-(morpholine-4-sulfonyl)-3,5-dioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-4-yl]ethyl acetate
CID 11307958
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-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
The IUPAC name of 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate (CID 11250168) is 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
The canonical SMILES for 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate is CC(=O)OCCN1C(=O)c2c(-c3ccc(C(=O)N(C)C)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O.
What is the InChIKey of 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
The InChIKey is DJWCSIZYTAGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O8S/c1-17(33)40-15-12-32-27(35)23-21-16-20(41(37,38)31-10-13-39-14-11-31)8-9-22(21)29-25(24(23)28(32)36)18-4-6-19(7-5-18)26(34)30(2)3/h4-9,16H,10-15H2,1-3H3.
What are the key properties of 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate?
2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate has a molecular weight of 580.62 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylcarbamoyl)phenyl]-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl]ethyl acetate is sourced from PubChem (CID 11250168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).