3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate

C33H33N3O7 — CID 101338821

IUPAC3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3c(C(=O)OCC)cccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C33H33N3O7/c1-6-34-24-16-26-22(14-18(24)4)31(23-15-19(5)25(35-7-2)17-27(23)42-26)30-20(32(39)41-8-3)10-9-11-21(30)33(40)43-36-28(37)12-13-29(36)38/h9-11,14-17,34H,6-8,12-13H2,1-5H3/b35-25+
InChIKeyXMJTTZXDVPNZHT-KVQDIILNSA-N
MW583.64 g/mol
LogP5.57
Rot. Bonds8

About 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate

3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate (PubChem CID 101338821) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
PubChem CID101338821
Molecular FormulaC33H33N3O7
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3c(C(=O)OCC)cccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C33H33N3O7/c1-6-34-24-16-26-22(14-18(24)4)31(23-15-19(5)25(35-7-2)17-27(23)42-26)30-20(32(39)41-8-3)10-9-11-21(30)33(40)43-36-28(37)12-13-29(36)38/h9-11,14-17,34H,6-8,12-13H2,1-5H3/b35-25+
InChIKeyXMJTTZXDVPNZHT-KVQDIILNSA-N
XLogP5.57
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
bis(ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 170854106
2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]ethyl benzoate
CID 56631231
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate (CID 101338821) is 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3c(C(=O)OCC)cccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C.
What is the InChIKey of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate?
The InChIKey is XMJTTZXDVPNZHT-KVQDIILNSA-N. The full InChI is InChI=1S/C33H33N3O7/c1-6-34-24-16-26-22(14-18(24)4)31(23-15-19(5)25(35-7-2)17-27(23)42-26)30-20(32(39)41-8-3)10-9-11-21(30)33(40)43-36-28(37)12-13-29(36)38/h9-11,14-17,34H,6-8,12-13H2,1-5H3/b35-25+.
What are the key properties of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate?
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate has a molecular weight of 583.64 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 101338821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).