5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C37H40ClN3O9 — CID 155375230

About 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 155375230) has the molecular formula C37H40ClN3O9 and a molecular weight of 706.19 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 155375230
• Molecular Formula: C37H40ClN3O9
• Molecular Weight: 706.19 g/mol
• Exact Mass: 705.25
• IUPAC Name: 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C37H40ClN3O9/c1-22-26(4-3-5-28(22)25-6-7-32-35(12-25)48-9-8-47-32)21-50-34-13-33(49-20-24-10-23(14-39)15-40-16-24)27(11-29(34)38)17-41(2)18-30(43)36(45)37(46)31(44)19-42/h3-7,10-13,15-16,30-31,36-37,42-46H,8-9,17-21H2,1-2H3/t30-,31+,36-,37+/m0/s1
• InChIKey: QCPMRCIOKDRSNX-KYDXGADESA-N
• XLogP: 3.38
• TPSA: 177.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.19
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 155375230) is 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is QCPMRCIOKDRSNX-KYDXGADESA-N. The full InChI is InChI=1S/C37H40ClN3O9/c1-22-26(4-3-5-28(22)25-6-7-32-35(12-25)48-9-8-47-32)21-50-34-13-33(49-20-24-10-23(14-39)15-40-16-24)27(11-29(34)38)17-41(2)18-30(43)36(45)37(46)31(44)19-42/h3-7,10-13,15-16,30-31,36-37,42-46H,8-9,17-21H2,1-2H3/t30-,31+,36-,37+/m0/s1.

What are the key properties of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 706.19 g/mol, XLogP of 3.38, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 155375230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).