2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C30H35Cl2N5O3 — CID 146240933

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146240933) has the molecular formula C30H35Cl2N5O3 and a molecular weight of 584.55 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146240933
• Molecular Formula: C30H35Cl2N5O3
• Molecular Weight: 584.55 g/mol
• Exact Mass: 583.21
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: Cc1nc(N2CCN(C)CC2)ccc1Oc1cc(CN2CCC(CC(=O)O)CC2)cc(-c2cc(Cl)cc(Cl)c2)n1
• InChI: InChI=1S/C30H35Cl2N5O3/c1-20-27(3-4-28(33-20)37-11-9-35(2)10-12-37)40-29-14-22(19-36-7-5-21(6-8-36)15-30(38)39)13-26(34-29)23-16-24(31)18-25(32)17-23/h3-4,13-14,16-18,21H,5-12,15,19H2,1-2H3,(H,38,39)
• InChIKey: FVNYZWBRFJBAIU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146240933) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is Cc1nc(N2CCN(C)CC2)ccc1Oc1cc(CN2CCC(CC(=O)O)CC2)cc(-c2cc(Cl)cc(Cl)c2)n1.

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

The InChIKey is FVNYZWBRFJBAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O3/c1-20-27(3-4-28(33-20)37-11-9-35(2)10-12-37)40-29-14-22(19-36-7-5-21(6-8-36)15-30(38)39)13-26(34-29)23-16-24(31)18-25(32)17-23/h3-4,13-14,16-18,21H,5-12,15,19H2,1-2H3,(H,38,39).

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 584.55 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146240933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).