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

C20H21N3O7S — CID 11201705

IUPAC2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)7-10-30-13(2)24)15-11-14(3-4-16(15)21-12)31(27,28)22-5-8-29-9-6-22/h3-4,11H,5-10H2,1-2H3
InChIKeyMWXJJTMEUGWKKY-UHFFFAOYSA-N
MW447.47 g/mol
LogP0.72
Rot. Bonds5

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

2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (PubChem CID 11201705) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
PubChem CID11201705
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)7-10-30-13(2)24)15-11-14(3-4-16(15)21-12)31(27,28)22-5-8-29-9-6-22/h3-4,11H,5-10H2,1-2H3
InChIKeyMWXJJTMEUGWKKY-UHFFFAOYSA-N
XLogP0.72
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate with MolForge

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Related Compounds

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
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-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The IUPAC name of 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (CID 11201705) is 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.
What is the SMILES notation for 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The canonical SMILES for 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is CC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O.
What is the InChIKey of 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The InChIKey is MWXJJTMEUGWKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)7-10-30-13(2)24)15-11-14(3-4-16(15)21-12)31(27,28)22-5-8-29-9-6-22/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate has a molecular weight of 447.47 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is sourced from PubChem (CID 11201705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).