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

C30H34Cl2N6O4 — CID 146241135

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

1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid (PubChem CID 146241135) has the molecular formula C30H34Cl2N6O4 and a molecular weight of 613.55 g/mol. Its IUPAC name is 1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid
• PubChem CID: 146241135
• Molecular Formula: C30H34Cl2N6O4
• Molecular Weight: 613.55 g/mol
• Exact Mass: 612.20
• IUPAC Name: 1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid
• SMILES: CN1CCN(c2cnc(Oc3cc(CN4CCC(OC5(C(=O)O)CC5)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C30H34Cl2N6O4/c1-36-8-10-38(11-9-36)26-17-34-28(18-33-26)41-27-13-20(12-25(35-27)21-14-22(31)16-23(32)15-21)19-37-6-2-24(3-7-37)42-30(4-5-30)29(39)40/h12-18,24H,2-11,19H2,1H3,(H,39,40)
• InChIKey: FAMNPBHEJZCMHX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid (CID 146241135) is 1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid is CN1CCN(c2cnc(Oc3cc(CN4CCC(OC5(C(=O)O)CC5)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

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

The InChIKey is FAMNPBHEJZCMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O4/c1-36-8-10-38(11-9-36)26-17-34-28(18-33-26)41-27-13-20(12-25(35-27)21-14-22(31)16-23(32)15-21)19-37-6-2-24(3-7-37)42-30(4-5-30)29(39)40/h12-18,24H,2-11,19H2,1H3,(H,39,40).

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

1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid has a molecular weight of 613.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 146241135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).