3-{[(E)-{3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl}methylidene]amino}-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
Basic information
- CAS
488797-19-9- Standard SMILES
COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccccc43)c2=O)cc1CN1CCCC(C)(C)C1- InChIKey
HHTCHYVNZVXWES-RWPZCVJISA-N- Molecular formula
- C27H31N5O2
- Average molar mass
- 457.6 g/mol
- Monoisotopic mass
- 457.24777525
Names & identifiers
- Preferred name
- 3-{[(E)-{3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl}methylidene]amino}-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
- IUPAC
- 3-[(E)-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
Names & synonyms
MLS000777897SMR000414291488797-19-9CHEMBL3194940DTXSID5013213973-{[1-[3-(3,3-Dimethyl-piperidin-1-ylmethyl)-4-methoxy-phenyl]-meth-(E)-ylidene]-amino}-2-methyl-3,5-di hydro-pyrimido[5,4-b]indol-4-oneSTL334113AKOS0221040633-{[(E)-{3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl}methylidene]amino}-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one(E)-3-((3-((3,3-dimethylpiperidin-1-yl)methyl)-4-methoxybenzylidene)amino)-2-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one3-[(E)-({3-[(3,3-Dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl}methylidene)amino]-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one3-[(E)-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
Database identifiers
- CAS
488797-19-9- PubChem CID
- 9660643
- DTXSID
DTXSID501321397- ChEMBL
CHEMBL3194940
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 73.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 811
Experimental & physicochemical properties
Solubility4.3 [ug/mL] (The mean of the results at pH 7.4)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…