[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid

C23H23N3O5 — CID 17366428

IUPAC[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H21N3O.C2H2O4/c25-21(18-8-4-10-22-15-18)24-13-11-23(12-14-24)16-19-7-3-6-17-5-1-2-9-20(17)19;3-1(4)2(5)6/h1-10,15H,11-14,16H2;(H,3,4)(H,5,6)
InChIKeyVPXPYDNCLVMJRP-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.35
Rot. Bonds3

About [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid

[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid (PubChem CID 17366428) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
PubChem CID17366428
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H21N3O.C2H2O4/c25-21(18-8-4-10-22-15-18)24-13-11-23(12-14-24)16-19-7-3-6-17-5-1-2-9-20(17)19;3-1(4)2(5)6/h1-10,15H,11-14,16H2;(H,3,4)(H,5,6)
InChIKeyVPXPYDNCLVMJRP-UHFFFAOYSA-N
XLogP2.35
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.35
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-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 828762
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366212
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116
N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-pyridin-3-ylethanimine
CID 761617
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
1-(naphthalen-1-ylmethyl)-4-pyridin-3-ylpiperazine
CID 146025672

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
The IUPAC name of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid (CID 17366428) is [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid.
What is the SMILES notation for [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
The canonical SMILES for [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
The InChIKey is VPXPYDNCLVMJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.C2H2O4/c25-21(18-8-4-10-22-15-18)24-13-11-23(12-14-24)16-19-7-3-6-17-5-1-2-9-20(17)19;3-1(4)2(5)6/h1-10,15H,11-14,16H2;(H,3,4)(H,5,6).
What are the key properties of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid?
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid has a molecular weight of 421.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid is sourced from PubChem (CID 17366428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).