(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

C28H20N2O6 — CID 2942949

IUPAC(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)CN4C(=O)c5cccc6cccc(c56)C4=O)cc1c32
InChIInChI=1S/C28H20N2O6/c1-14-12-28(2,3)30-23-19(14)10-16(11-20(23)24(32)27(30)35)36-21(31)13-29-25(33)17-8-4-6-15-7-5-9-18(22(15)17)26(29)34/h4-12H,13H2,1-3H3
InChIKeyZUIXTIUWBWZISD-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.77
Rot. Bonds3

About (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (PubChem CID 2942949) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
PubChem CID2942949
Molecular FormulaC28H20N2O6
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)CN4C(=O)c5cccc6cccc(c56)C4=O)cc1c32
InChIInChI=1S/C28H20N2O6/c1-14-12-28(2,3)30-23-19(14)10-16(11-20(23)24(32)27(30)35)36-21(31)13-29-25(33)17-8-4-6-15-7-5-9-18(22(15)17)26(29)34/h4-12H,13H2,1-3H3
InChIKeyZUIXTIUWBWZISD-UHFFFAOYSA-N
XLogP3.77
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetate
CID 2860033
2-Fluorobenzoic acid 4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl ester
CID 1606484
4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 3-methoxybenzoate
CID 1620644
2,2,4-trimethyl-1,2-dihydro-6-quinolinyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 2869917
4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 2-methylbenzoate
CID 1988815
5-[2-(2-Methylphenyl)ethoxy]-1-[(4-phenylphenyl)methyl]indole-2,3-dione
CID 52943930
5-[2-(Dimethylamino)ethoxy]-1-[(4-phenylphenyl)methyl]indole-2,3-dione
CID 52944980
5-(2-Morpholin-4-ylethoxy)-1-[(4-phenylphenyl)methyl]indole-2,3-dione
CID 52946502
5-[(2-Methylphenyl)methoxy]-1-[(4-phenylphenyl)methyl]indole-2,3-dione
CID 52948679
4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 4-fluorobenzoate
CID 1864572
4,4,6-trimethyl-1,2-dioxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 3-fluorobenzoate
CID 1960879
ethyl 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-3,4-dihydro-2H-quinolin-1-yl]acetate
CID 67992479

Frequently Asked Questions

What is the IUPAC name of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The IUPAC name of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (CID 2942949) is (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.
What is the SMILES notation for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The canonical SMILES for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)CN4C(=O)c5cccc6cccc(c56)C4=O)cc1c32.
What is the InChIKey of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The InChIKey is ZUIXTIUWBWZISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-14-12-28(2,3)30-23-19(14)10-16(11-20(23)24(32)27(30)35)36-21(31)13-29-25(33)17-8-4-6-15-7-5-9-18(22(15)17)26(29)34/h4-12H,13H2,1-3H3.
What are the key properties of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate has a molecular weight of 480.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is sourced from PubChem (CID 2942949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).