[1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate

C34H36N4O6S2 — CID 175864018

About [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate

[1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate (PubChem CID 175864018) has the molecular formula C34H36N4O6S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate
• PubChem CID: 175864018
• Molecular Formula: C34H36N4O6S2
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.21
• IUPAC Name: [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate
• SMILES: COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccc(CN5CCCC(COS(C)(=O)=O)C5)cc4)cc23)cn1
• InChI: InChI=1S/C34H36N4O6S2/c1-24-6-13-30(14-7-24)46(41,42)38-22-32(28-12-15-33(43-2)35-18-28)31-17-29(19-36-34(31)38)27-10-8-25(9-11-27)20-37-16-4-5-26(21-37)23-44-45(3,39)40/h6-15,17-19,22,26H,4-5,16,20-21,23H2,1-3H3
• InChIKey: IQAIDIJUOCSGTE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 120.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate?

The IUPAC name of [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate (CID 175864018) is [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate.

What is the SMILES notation for [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate?

The canonical SMILES for [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate is COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccc(CN5CCCC(COS(C)(=O)=O)C5)cc4)cc23)cn1.

What is the InChIKey of [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate?

The InChIKey is IQAIDIJUOCSGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6S2/c1-24-6-13-30(14-7-24)46(41,42)38-22-32(28-12-15-33(43-2)35-18-28)31-17-29(19-36-34(31)38)27-10-8-25(9-11-27)20-37-16-4-5-26(21-37)23-44-45(3,39)40/h6-15,17-19,22,26H,4-5,16,20-21,23H2,1-3H3.

What are the key properties of [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate?

[1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate has a molecular weight of 660.82 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 175864018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).