oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone

C30H33N3O5 — CID 17369365

IUPACoxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESO=C(O)C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H31N3O.C2H2O4/c32-28(25-13-11-24(12-14-25)23-7-3-1-4-8-23)31-17-15-27(16-18-31)30-21-19-29(20-22-30)26-9-5-2-6-10-26;3-1(4)2(5)6/h1-14,27H,15-22H2;(H,3,4)(H,5,6)
InChIKeyYOOJNKFQILNVBE-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.94
Rot. Bonds4

About oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone

oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 17369365) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID17369365
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Nameoxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESO=C(O)C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H31N3O.C2H2O4/c32-28(25-13-11-24(12-14-25)23-7-3-1-4-8-23)31-17-15-27(16-18-31)30-21-19-29(20-22-30)26-9-5-2-6-10-26;3-1(4)2(5)6/h1-14,27H,15-22H2;(H,3,4)(H,5,6)
InChIKeyYOOJNKFQILNVBE-UHFFFAOYSA-N
XLogP3.94
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone (CID 17369365) is oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone is O=C(O)C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1CCC(N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is YOOJNKFQILNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O.C2H2O4/c32-28(25-13-11-24(12-14-25)23-7-3-1-4-8-23)31-17-15-27(16-18-31)30-21-19-29(20-22-30)26-9-5-2-6-10-26;3-1(4)2(5)6/h1-14,27H,15-22H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone?
oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 515.61 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 17369365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).