3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride

C41H45Cl3N4O5 — CID 162646773

About 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride

3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride (PubChem CID 162646773) has the molecular formula C41H45Cl3N4O5 and a molecular weight of 780.19 g/mol. Its IUPAC name is 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride
• PubChem CID: 162646773
• Molecular Formula: C41H45Cl3N4O5
• Molecular Weight: 780.19 g/mol
• Exact Mass: 778.25
• IUPAC Name: 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCNCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.Cl.Cl
• InChI: InChI=1S/C41H43ClN4O5.2ClH/c1-28-32(8-5-9-34(28)31-11-12-37-40(22-31)49-19-18-48-37)27-51-39-23-38(50-26-30-7-4-6-29(20-30)24-43)33(21-35(39)42)25-46-15-3-2-10-36(46)41(47)45-16-13-44-14-17-45;;/h4-9,11-12,20-23,36,44H,2-3,10,13-19,25-27H2,1H3;2*1H
• InChIKey: GHDAHXKKICFPOZ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 96.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.19
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride?

The IUPAC name of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride (CID 162646773) is 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride.

What is the SMILES notation for 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride?

The canonical SMILES for 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCNCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.Cl.Cl.

What is the InChIKey of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride?

The InChIKey is GHDAHXKKICFPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClN4O5.2ClH/c1-28-32(8-5-9-34(28)31-11-12-37-40(22-31)49-19-18-48-37)27-51-39-23-38(50-26-30-7-4-6-29(20-30)24-43)33(21-35(39)42)25-46-15-3-2-10-36(46)41(47)45-16-13-44-14-17-45;;/h4-9,11-12,20-23,36,44H,2-3,10,13-19,25-27H2,1H3;2*1H.

What are the key properties of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride?

3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride has a molecular weight of 780.19 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 162646773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).