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

C30H35Cl2N7O5 — CID 166583757

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

3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 166583757) has the molecular formula C30H35Cl2N7O5 and a molecular weight of 644.56 g/mol. Its IUPAC name is 3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
• PubChem CID: 166583757
• Molecular Formula: C30H35Cl2N7O5
• Molecular Weight: 644.56 g/mol
• Exact Mass: 643.21
• IUPAC Name: 3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
• SMILES: O=C(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC(CNC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C30H35Cl2N7O5/c31-23-13-22(14-24(32)15-23)26-11-21(19-38-4-1-20(2-5-38)16-35-30(42)43)12-27(36-26)44-25-17-33-29(34-18-25)39-9-7-37(8-10-39)6-3-28(40)41/h11-15,17-18,20,35H,1-10,16,19H2,(H,40,41)(H,42,43)
• InChIKey: IZWOFFMZDZYSAL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 144.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 166583757) is 3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ncc(Oc3cc(CN4CCC(CNC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

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

The InChIKey is IZWOFFMZDZYSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O5/c31-23-13-22(14-24(32)15-23)26-11-21(19-38-4-1-20(2-5-38)16-35-30(42)43)12-27(36-26)44-25-17-33-29(34-18-25)39-9-7-37(8-10-39)6-3-28(40)41/h11-15,17-18,20,35H,1-10,16,19H2,(H,40,41)(H,42,43).

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

3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 644.56 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 166583757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).