[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid

C32H39Cl2N5O6S — CID 146241740

About [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid

[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid (PubChem CID 146241740) has the molecular formula C32H39Cl2N5O6S and a molecular weight of 692.67 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid
• PubChem CID: 146241740
• Molecular Formula: C32H39Cl2N5O6S
• Molecular Weight: 692.67 g/mol
• Exact Mass: 691.20
• IUPAC Name: [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(CN4CCC(CS(=O)(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C32H39Cl2N5O6S/c1-32(2,3)45-31(40)39-12-10-38(11-13-39)29-5-4-27(19-35-29)44-30-15-23(14-28(36-30)24-16-25(33)18-26(34)17-24)20-37-8-6-22(7-9-37)21-46(41,42)43/h4-5,14-19,22H,6-13,20-21H2,1-3H3,(H,41,42,43)
• InChIKey: SAQGQGOBAQGJLL-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 125.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid?

The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid (CID 146241740) is [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid.

What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid?

The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(CN4CCC(CS(=O)(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid?

The InChIKey is SAQGQGOBAQGJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N5O6S/c1-32(2,3)45-31(40)39-12-10-38(11-13-39)29-5-4-27(19-35-29)44-30-15-23(14-28(36-30)24-16-25(33)18-26(34)17-24)20-37-8-6-22(7-9-37)21-46(41,42)43/h4-5,14-19,22H,6-13,20-21H2,1-3H3,(H,41,42,43).

What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid?

[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid has a molecular weight of 692.67 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonic acid is sourced from PubChem (CID 146241740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).