3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid

C22H25ClN4O5 — CID 68842714

IUPAC3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C22H25ClN4O5/c1-2-32-21(30)15-12-18(23)20(24-13-15)27-11-10-26(14-17(27)8-9-19(28)29)22(31)25-16-6-4-3-5-7-16/h3-7,12-13,17H,2,8-11,14H2,1H3,(H,25,31)(H,28,29)
InChIKeyLFOHBDSRHUWYRY-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.50
Rot. Bonds7

About 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid

3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid (PubChem CID 68842714) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid
PubChem CID68842714
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Name3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2CCC(=O)O)c(Cl)c1
InChIInChI=1S/C22H25ClN4O5/c1-2-32-21(30)15-12-18(23)20(24-13-15)27-11-10-26(14-17(27)8-9-19(28)29)22(31)25-16-6-4-3-5-7-16/h3-7,12-13,17H,2,8-11,14H2,1H3,(H,25,31)(H,28,29)
InChIKeyLFOHBDSRHUWYRY-UHFFFAOYSA-N
XLogP3.50
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid (CID 68842714) is 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2CCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid?
The InChIKey is LFOHBDSRHUWYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-2-32-21(30)15-12-18(23)20(24-13-15)27-11-10-26(14-17(27)8-9-19(28)29)22(31)25-16-6-4-3-5-7-16/h3-7,12-13,17H,2,8-11,14H2,1H3,(H,25,31)(H,28,29).
What are the key properties of 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid?
3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid has a molecular weight of 460.92 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-5-ethoxycarbonyl-2-pyridinyl)-4-(phenylcarbamoyl)piperazin-2-yl]propanoic acid is sourced from PubChem (CID 68842714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).