3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid

C23H32N2O7 — CID 126476702

IUPAC3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid
SMILESCOc1ccc(C(=O)CN2CCN(C(=O)CCC3CCCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H30N2O3.C2H2O4/c1-26-19-9-7-18(8-10-19)20(24)16-22-12-14-23(15-13-22)21(25)11-6-17-4-2-3-5-17;3-1(4)2(5)6/h7-10,17H,2-6,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyJXNQSESQBNMHRW-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.15
Rot. Bonds7

About 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid

3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid (PubChem CID 126476702) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid
PubChem CID126476702
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Name3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid
SMILESCOc1ccc(C(=O)CN2CCN(C(=O)CCC3CCCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H30N2O3.C2H2O4/c1-26-19-9-7-18(8-10-19)20(24)16-22-12-14-23(15-13-22)21(25)11-6-17-4-2-3-5-17;3-1(4)2(5)6/h7-10,17H,2-6,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyJXNQSESQBNMHRW-UHFFFAOYSA-N
XLogP2.15
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110359021
3-(2-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611237
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110356972
1-(4-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110359047
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 110611236
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30938339
1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26360727
1-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 128927567
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid?
The IUPAC name of 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid (CID 126476702) is 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid.
What is the SMILES notation for 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid?
The canonical SMILES for 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid is COc1ccc(C(=O)CN2CCN(C(=O)CCC3CCCC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid?
The InChIKey is JXNQSESQBNMHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.C2H2O4/c1-26-19-9-7-18(8-10-19)20(24)16-22-12-14-23(15-13-22)21(25)11-6-17-4-2-3-5-17;3-1(4)2(5)6/h7-10,17H,2-6,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid?
3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid has a molecular weight of 448.52 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid is sourced from PubChem (CID 126476702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).