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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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).