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

C31H36Cl2N6O4 — CID 146241476

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

2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 146241476) has the molecular formula C31H36Cl2N6O4 and a molecular weight of 627.57 g/mol. Its IUPAC name is 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid
• PubChem CID: 146241476
• Molecular Formula: C31H36Cl2N6O4
• Molecular Weight: 627.57 g/mol
• Exact Mass: 626.22
• IUPAC Name: 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C31H36Cl2N6O4/c1-21(40)34-17-22-4-6-37(7-5-22)19-23-12-28(24-14-25(32)16-26(33)15-24)36-30(13-23)43-27-2-3-29(35-18-27)39-10-8-38(9-11-39)20-31(41)42/h2-3,12-16,18,22H,4-11,17,19-20H2,1H3,(H,34,40)(H,41,42)
• InChIKey: WGRNTRPTSUMYAD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 146241476) is 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is WGRNTRPTSUMYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N6O4/c1-21(40)34-17-22-4-6-37(7-5-22)19-23-12-28(24-14-25(32)16-26(33)15-24)36-30(13-23)43-27-2-3-29(35-18-27)39-10-8-38(9-11-39)20-31(41)42/h2-3,12-16,18,22H,4-11,17,19-20H2,1H3,(H,34,40)(H,41,42).

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

2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 627.57 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 146241476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).