bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid

C34H48N6O12 — CID 24842051

IUPACbis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CC3CCC3)CC2)nc1.c1ccc(N2CCN(CC3CCC3)CC2)nc1
InChIInChI=1S/2C14H21N3.3C2H2O4/c2*1-2-7-15-14(6-1)17-10-8-16(9-11-17)12-13-4-3-5-13;3*3-1(4)2(5)6/h2*1-2,6-7,13H,3-5,8-12H2;3*(H,3,4)(H,5,6)
InChIKeyARBZLAGZBYAIGV-UHFFFAOYSA-N
MW732.79 g/mol
LogP1.47
Rot. Bonds6

About bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid

bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid (PubChem CID 24842051) has the molecular formula C34H48N6O12 and a molecular weight of 732.79 g/mol. Its IUPAC name is bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid.

Molecular Properties

Compound Namebis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid
PubChem CID24842051
Molecular FormulaC34H48N6O12
Molecular Weight732.79 g/mol
Exact Mass732.33
IUPAC Namebis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CC3CCC3)CC2)nc1.c1ccc(N2CCN(CC3CCC3)CC2)nc1
InChIInChI=1S/2C14H21N3.3C2H2O4/c2*1-2-7-15-14(6-1)17-10-8-16(9-11-17)12-13-4-3-5-13;3*3-1(4)2(5)6/h2*1-2,6-7,13H,3-5,8-12H2;3*(H,3,4)(H,5,6)
InChIKeyARBZLAGZBYAIGV-UHFFFAOYSA-N
XLogP1.47
TPSA262.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid?
The IUPAC name of bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid (CID 24842051) is bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid.
What is the SMILES notation for bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid?
The canonical SMILES for bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(N2CCN(CC3CCC3)CC2)nc1.c1ccc(N2CCN(CC3CCC3)CC2)nc1.
What is the InChIKey of bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid?
The InChIKey is ARBZLAGZBYAIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H21N3.3C2H2O4/c2*1-2-7-15-14(6-1)17-10-8-16(9-11-17)12-13-4-3-5-13;3*3-1(4)2(5)6/h2*1-2,6-7,13H,3-5,8-12H2;3*(H,3,4)(H,5,6).
What are the key properties of bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid?
bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid has a molecular weight of 732.79 g/mol, XLogP of 1.47, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(cyclobutylmethyl)-4-pyridin-2-ylpiperazine);oxalic acid is sourced from PubChem (CID 24842051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).