oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C25H25N3O5 — CID 17365950

IUPACoxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(O)C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C23H23N3O.C2H2O4/c27-23(21-11-9-20(10-12-21)19-6-2-1-3-7-19)26-16-14-25(15-17-26)18-22-8-4-5-13-24-22;3-1(4)2(5)6/h1-13H,14-18H2;(H,3,4)(H,5,6)
InChIKeyOPEAINCXNDVXFX-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.86
Rot. Bonds4

About oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 17365950) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID17365950
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Nameoxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(O)C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C23H23N3O.C2H2O4/c27-23(21-11-9-20(10-12-21)19-6-2-1-3-7-19)26-16-14-25(15-17-26)18-22-8-4-5-13-24-22;3-1(4)2(5)6/h1-13H,14-18H2;(H,3,4)(H,5,6)
InChIKeyOPEAINCXNDVXFX-UHFFFAOYSA-N
XLogP2.86
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-(difluoromethylsulfonyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 34477179
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 43048457
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 77092953
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
1-[(2-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine;oxalic acid
CID 2926624

Frequently Asked Questions

What is the IUPAC name of oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 17365950) is oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C(O)C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is OPEAINCXNDVXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O.C2H2O4/c27-23(21-11-9-20(10-12-21)19-6-2-1-3-7-19)26-16-14-25(15-17-26)18-22-8-4-5-13-24-22;3-1(4)2(5)6/h1-13H,14-18H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 447.49 g/mol, XLogP of 2.86, 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-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17365950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).