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

C23H34N4O12 — CID 24833981

IUPACoxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CCN3CCCCCC3)CC2)nc1
InChIInChI=1S/C17H28N4.3C2H2O4/c1-2-6-10-19(9-5-1)11-12-20-13-15-21(16-14-20)17-7-3-4-8-18-17;3*3-1(4)2(5)6/h3-4,7-8H,1-2,5-6,9-16H2;3*(H,3,4)(H,5,6)
InChIKeyZTTYFJVYEAYBPM-UHFFFAOYSA-N
MW558.54 g/mol
LogP-0.45
Rot. Bonds4

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

oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane (PubChem CID 24833981) has the molecular formula C23H34N4O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane
PubChem CID24833981
Molecular FormulaC23H34N4O12
Molecular Weight558.54 g/mol
Exact Mass558.22
IUPAC Nameoxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CCN3CCCCCC3)CC2)nc1
InChIInChI=1S/C17H28N4.3C2H2O4/c1-2-6-10-19(9-5-1)11-12-20-13-15-21(16-14-20)17-7-3-4-8-18-17;3*3-1(4)2(5)6/h3-4,7-8H,1-2,5-6,9-16H2;3*(H,3,4)(H,5,6)
InChIKeyZTTYFJVYEAYBPM-UHFFFAOYSA-N
XLogP-0.45
TPSA246.41 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Piperazinepropionic acid, 4-(2-pyridinyl)-
CID 6485183
N-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;oxalic acid
CID 9551922
1-Piperazinepropanoic acid, 4-(2-pyridinyl)-, methyl ester, hydrochloride (1:1)
CID 20833838
Octylamine, N-(2-(diethylamino)ethyl)-N-(2-pyridyl)-, trioxalate
CID 3063947
1H-Azepine, hexahydro-1-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-, ethanedioate (1:1)
CID 24833983
Morpholine, 2,6-dimethyl-4-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-, ethanedioate (1:2)
CID 24840235
1-Piperazineacetamide, N-(3-fluorophenyl)-4-(2-pyridinyl)-, ethanedioate (1:1)
CID 24841952
Piperazine, 1-(cyclobutylmethyl)-4-(2-pyridinyl)-, ethanedioate (2:3)
CID 24842051
Piperazine, 1-(cyclohexylmethyl)-4-(2-pyridinyl)-, ethanedioate (1:2)
CID 24842056
Piperazine, 1-(cyclopropylmethyl)-4-(2-pyridinyl)-, ethanedioate (1:1)
CID 24842057
1-Piperazinepropanamine, N,N-diethyl-4-(2-pyridinyl)-, ethanedioate (1:3)
CID 24842249
Piperazine, 1-(2-pyridinyl)-4-(3-(1-pyrrolidinyl)propyl)-, ethanedioate (1:3)
CID 24842287

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane?
The IUPAC name of oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane (CID 24833981) is oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane.
What is the SMILES notation for oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane?
The canonical SMILES for oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CCN3CCCCCC3)CC2)nc1.
What is the InChIKey of oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane?
The InChIKey is ZTTYFJVYEAYBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.3C2H2O4/c1-2-6-10-19(9-5-1)11-12-20-13-15-21(16-14-20)17-7-3-4-8-18-17;3*3-1(4)2(5)6/h3-4,7-8H,1-2,5-6,9-16H2;3*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane?
oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane has a molecular weight of 558.54 g/mol, XLogP of -0.45, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]azepane is sourced from PubChem (CID 24833981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).