oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane

C20H32N4O4 — CID 24833983

IUPACoxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCCCC3)CC2)nc1
InChIInChI=1S/C18H30N4.C2H2O4/c1-2-6-11-20(10-5-1)12-7-13-21-14-16-22(17-15-21)18-8-3-4-9-19-18;3-1(4)2(5)6/h3-4,8-9H,1-2,5-7,10-17H2;(H,3,4)(H,5,6)
InChIKeyMEUBHQAGRODBIJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.63
Rot. Bonds5

About oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane

oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane (PubChem CID 24833983) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane
PubChem CID24833983
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nameoxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane
SMILESO=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCCCC3)CC2)nc1
InChIInChI=1S/C18H30N4.C2H2O4/c1-2-6-11-20(10-5-1)12-7-13-21-14-16-22(17-15-21)18-8-3-4-9-19-18;3-1(4)2(5)6/h3-4,8-9H,1-2,5-7,10-17H2;(H,3,4)(H,5,6)
InChIKeyMEUBHQAGRODBIJ-UHFFFAOYSA-N
XLogP1.63
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane?
The IUPAC name of oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane (CID 24833983) is oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane.
What is the SMILES notation for oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane?
The canonical SMILES for oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane is O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCCCC3)CC2)nc1.
What is the InChIKey of oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane?
The InChIKey is MEUBHQAGRODBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.C2H2O4/c1-2-6-11-20(10-5-1)12-7-13-21-14-16-22(17-15-21)18-8-3-4-9-19-18;3-1(4)2(5)6/h3-4,8-9H,1-2,5-7,10-17H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane?
oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane has a molecular weight of 392.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]azepane is sourced from PubChem (CID 24833983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).