Fumiquinazoline A
PubChem CID: 11247802
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| Compound Synonyms | FUMIQUINAZOLINE A, 140715-85-1, CHEBI:64546, (1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione, (1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)-, CHEMBL2229120, SCHEMBL12931221, DTXSID801017927, AKOS040735869, NCGC00380614-01, NS00097105, C22147, Q27133341, FQA, NCGC00380614-01_C24H23N5O4_2H-Pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione, 1-methyl-4-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-methyl-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (1S,4R)- |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H23N5O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQQCCKFZJNINST-VCPZKGNQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.029 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.069 |
| Compound Name | Fumiquinazoline A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 445.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.175 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 445.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.15805767878788 |
| Inchi | InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1 |
| Smiles | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
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