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

C30H34Cl2N6O5 — CID 146241985

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

4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146241985) has the molecular formula C30H34Cl2N6O5 and a molecular weight of 629.55 g/mol. Its IUPAC name is 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 146241985
• Molecular Formula: C30H34Cl2N6O5
• Molecular Weight: 629.55 g/mol
• Exact Mass: 628.20
• IUPAC Name: 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid
• SMILES: CCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)O)CC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H34Cl2N6O5/c1-2-42-29(39)13-20-3-5-36(6-4-20)19-21-11-25(22-14-23(31)16-24(32)15-22)35-27(12-21)43-28-18-33-26(17-34-28)37-7-9-38(10-8-37)30(40)41/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,40,41)
• InChIKey: RFGAVCZMMZOJMB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid (CID 146241985) is 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid is CCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)O)CC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is RFGAVCZMMZOJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O5/c1-2-42-29(39)13-20-3-5-36(6-4-20)19-21-11-25(22-14-23(31)16-24(32)15-22)35-27(12-21)43-28-18-33-26(17-34-28)37-7-9-38(10-8-37)30(40)41/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,40,41).

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

4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 629.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146241985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).