CHEMBL1083370
C₂₀H₂₅ClN₂O₅·408.900 g/mol·CID 46889645
IUPAC: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-propan-2-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Also known as: SCHEMBL2132257, BDBM50319054, US8541380, 75, (2S,3R,4R,5S,6R)-2-(4-chloro-3-((6-isopropylpyridazin-3-yl)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
408.900g/mol
Exact Mass
408.145200Da
Monoisotopic Mass
408.145200Da
XLogP
1.1
Polar Surface Area
116.0Ų
Complexity
499
Formal Charge
0
H-Bond Donors
4
H-Bond Acceptors
7
Rotatable Bonds
5
Heavy Atoms
28
Stereo Centers
5
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 408.9 g/mol
MW ≤ 500
✓ 1.1
LogP ≤ 5
✓ 4
H-bond donors ≤ 5
✓ 7
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C20H25ClN2O5/c1-10(2)15-6-4-13(22-23-15)8-12-7-11(3-5-14(12)21)20-19(27)18(26)17(25)16(9-24)28-20/h3-7,10,16-20,24-27H,8-9H2,1-2H3/t16-,17-,18+,19-,20+/m1/s1
Isomers8 compounds with formula C₂₀H₂₅ClN₂O₅
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2162 · 408.9 g/mol
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 9822750 · 408.9 g/mol
5-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 198526 · 408.9 g/mol
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12112308 · 408.9 g/mol
6-hydroxy-8-[1-hydroxy-2-[3-(3-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156009485 · 408.9 g/mol
6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156010795 · 408.9 g/mol
6-hydroxy-8-[1-hydroxy-2-[3-(2-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156019921 · 408.9 g/mol
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-propylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46889644 · 408.9 g/mol