5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid

C30H27BrN6O7 — CID 90456028

IUPAC5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
SMILESBrc1c(NC2=NCCN2)ccc2nccnc12.CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIInChI=1S/C19H17NO7.C11H10BrN5/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);1-4H,5-6H2,(H2,15,16,17)
InChIKeyRYALCCKLHNGQKL-UHFFFAOYSA-N
MW663.49 g/mol
LogP4.24
Rot. Bonds6

About 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid

5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid (PubChem CID 90456028) has the molecular formula C30H27BrN6O7 and a molecular weight of 663.49 g/mol. Its IUPAC name is 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid.

Molecular Properties

Compound Name5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
PubChem CID90456028
Molecular FormulaC30H27BrN6O7
Molecular Weight663.49 g/mol
Exact Mass662.11
IUPAC Name5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
SMILESBrc1c(NC2=NCCN2)ccc2nccnc12.CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIInChI=1S/C19H17NO7.C11H10BrN5/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);1-4H,5-6H2,(H2,15,16,17)
InChIKeyRYALCCKLHNGQKL-UHFFFAOYSA-N
XLogP4.24
TPSA189.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.49
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
The IUPAC name of 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid (CID 90456028) is 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid.
What is the SMILES notation for 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
The canonical SMILES for 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid is Brc1c(NC2=NCCN2)ccc2nccnc12.CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12.
What is the InChIKey of 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
The InChIKey is RYALCCKLHNGQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7.C11H10BrN5/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);1-4H,5-6H2,(H2,15,16,17).
What are the key properties of 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid has a molecular weight of 663.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid is sourced from PubChem (CID 90456028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).