1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid

C26H39N3O5 — CID 90483423

IUPAC1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
SMILESO=C(CCC1CCCC1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H37N3O.C2H2O4/c28-24(11-10-21-6-4-5-7-21)27-18-16-26(17-19-27)23-12-14-25(15-13-23)20-22-8-2-1-3-9-22;3-1(4)2(5)6/h1-3,8-9,21,23H,4-7,10-20H2;(H,3,4)(H,5,6)
InChIKeyQXBAROCEJWUEBZ-UHFFFAOYSA-N
MW473.61 g/mol
LogP2.92
Rot. Bonds6

About 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid

1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid (PubChem CID 90483423) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
PubChem CID90483423
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid
SMILESO=C(CCC1CCCC1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H37N3O.C2H2O4/c28-24(11-10-21-6-4-5-7-21)27-18-16-26(17-19-27)23-12-14-25(15-13-23)20-22-8-2-1-3-9-22;3-1(4)2(5)6/h1-3,8-9,21,23H,4-7,10-20H2;(H,3,4)(H,5,6)
InChIKeyQXBAROCEJWUEBZ-UHFFFAOYSA-N
XLogP2.92
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.92
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

1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1-(4-benzylpiperazin-1-yl)-3-(1-piperidin-4-ylpiperidin-3-yl)propan-1-one;dihydrochloride
CID 154899721
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
1-(4-benzylpiperazin-1-yl)-3-(1-propylpiperidin-3-yl)propan-1-one
CID 45196701
1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
CID 2913366
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
4-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]benzamide
CID 34429507
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-(4-benzylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
CID 45189885

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid?
The IUPAC name of 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid (CID 90483423) is 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid?
The canonical SMILES for 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid is O=C(CCC1CCCC1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid?
The InChIKey is QXBAROCEJWUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O.C2H2O4/c28-24(11-10-21-6-4-5-7-21)27-18-16-26(17-19-27)23-12-14-25(15-13-23)20-22-8-2-1-3-9-22;3-1(4)2(5)6/h1-3,8-9,21,23H,4-7,10-20H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid?
1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid has a molecular weight of 473.61 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one;oxalic acid is sourced from PubChem (CID 90483423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).