3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid

C22H25N5O5 — CID 67553861

IUPAC3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC2CN(C(CC(=O)O)c3ccncc3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C22H25N5O5/c1-2-11-26-18(32-16-5-3-15(4-6-16)20(23)24)13-27(22(31)21(26)30)17(12-19(28)29)14-7-9-25-10-8-14/h3-10,17-18H,2,11-13H2,1H3,(H3,23,24)(H,28,29)
InChIKeyWENHMUOLZOIKQS-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.37
Rot. Bonds9

About 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid

3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid (PubChem CID 67553861) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid
PubChem CID67553861
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC2CN(C(CC(=O)O)c3ccncc3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C22H25N5O5/c1-2-11-26-18(32-16-5-3-15(4-6-16)20(23)24)13-27(22(31)21(26)30)17(12-19(28)29)14-7-9-25-10-8-14/h3-10,17-18H,2,11-13H2,1H3,(H3,23,24)(H,28,29)
InChIKeyWENHMUOLZOIKQS-UHFFFAOYSA-N
XLogP1.37
TPSA149.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid?
The IUPAC name of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid (CID 67553861) is 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid is [H]/N=C(\N)c1ccc(OC2CN(C(CC(=O)O)c3ccncc3)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid?
The InChIKey is WENHMUOLZOIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-2-11-26-18(32-16-5-3-15(4-6-16)20(23)24)13-27(22(31)21(26)30)17(12-19(28)29)14-7-9-25-10-8-14/h3-10,17-18H,2,11-13H2,1H3,(H3,23,24)(H,28,29).
What are the key properties of 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid?
3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid has a molecular weight of 439.47 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoylphenoxy)-2,3-dioxo-4-propylpiperazin-1-yl]-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 67553861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).