3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid

C31H38Cl2N6O3 — CID 146241919

About 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid

3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 146241919) has the molecular formula C31H38Cl2N6O3 and a molecular weight of 613.59 g/mol. Its IUPAC name is 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid
• PubChem CID: 146241919
• Molecular Formula: C31H38Cl2N6O3
• Molecular Weight: 613.59 g/mol
• Exact Mass: 612.24
• IUPAC Name: 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid
• SMILES: CC(CC1CCN(Cc2cc(Oc3cnc(N4CCCN(C)CC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(=O)O
• InChI: InChI=1S/C31H38Cl2N6O3/c1-21(31(40)41)12-22-4-8-38(9-5-22)20-23-13-27(24-15-25(32)17-26(33)16-24)36-29(14-23)42-30-19-34-28(18-35-30)39-7-3-6-37(2)10-11-39/h13-19,21-22H,3-12,20H2,1-2H3,(H,40,41)
• InChIKey: WGUQOFTUYAZYJE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid (CID 146241919) is 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid is CC(CC1CCN(Cc2cc(Oc3cnc(N4CCCN(C)CC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(=O)O.

What is the InChIKey of 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?

The InChIKey is WGUQOFTUYAZYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N6O3/c1-21(31(40)41)12-22-4-8-38(9-5-22)20-23-13-27(24-15-25(32)17-26(33)16-24)36-29(14-23)42-30-19-34-28(18-35-30)39-7-3-6-37(2)10-11-39/h13-19,21-22H,3-12,20H2,1-2H3,(H,40,41).

What are the key properties of 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid?

3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 613.59 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146241919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).