2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate

C24H22N4O7S — CID 11409626

IUPAC2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(-c3cccnc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C24H22N4O7S/c1-15(29)35-12-9-28-23(30)20-18-13-17(36(32,33)27-7-10-34-11-8-27)4-5-19(18)26-22(21(20)24(28)31)16-3-2-6-25-14-16/h2-6,13-14H,7-12H2,1H3
InChIKeyTWMNWGSXBLEMAX-UHFFFAOYSA-N
MW510.53 g/mol
LogP1.48
Rot. Bonds6

About 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate

2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (PubChem CID 11409626) has the molecular formula C24H22N4O7S and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
PubChem CID11409626
Molecular FormulaC24H22N4O7S
Molecular Weight510.53 g/mol
Exact Mass510.12
IUPAC Name2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCN1C(=O)c2c(-c3cccnc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIInChI=1S/C24H22N4O7S/c1-15(29)35-12-9-28-23(30)20-18-13-17(36(32,33)27-7-10-34-11-8-27)4-5-19(18)26-22(21(20)24(28)31)16-3-2-6-25-14-16/h2-6,13-14H,7-12H2,1H3
InChIKeyTWMNWGSXBLEMAX-UHFFFAOYSA-N
XLogP1.48
TPSA136.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 51.48
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The IUPAC name of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate (CID 11409626) is 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate.
What is the SMILES notation for 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The canonical SMILES for 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is CC(=O)OCCN1C(=O)c2c(-c3cccnc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O.
What is the InChIKey of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
The InChIKey is TWMNWGSXBLEMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O7S/c1-15(29)35-12-9-28-23(30)20-18-13-17(36(32,33)27-7-10-34-11-8-27)4-5-19(18)26-22(21(20)24(28)31)16-3-2-6-25-14-16/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate?
2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate has a molecular weight of 510.53 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-morpholin-4-ylsulfonyl-1,3-dioxo-4-pyridin-3-ylpyrrolo[3,4-c]quinolin-2-yl)ethyl acetate is sourced from PubChem (CID 11409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).