1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid

C28H35N3O7 — CID 123874540

IUPAC1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3cccnc3)CC2)cc1OCC1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C26H33N3O3.C2H2O4/c1-20-9-10-23(17-24(20)32-19-21-6-3-2-4-7-21)26(31)29-14-12-28(13-15-29)25(30)16-22-8-5-11-27-18-22;3-1(4)2(5)6/h5,8-11,17-18,21H,2-4,6-7,12-16,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyLDBNYVFMXUYJNW-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.03
Rot. Bonds6

About 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid

1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid (PubChem CID 123874540) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
PubChem CID123874540
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC Name1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3cccnc3)CC2)cc1OCC1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C26H33N3O3.C2H2O4/c1-20-9-10-23(17-24(20)32-19-21-6-3-2-4-7-21)26(31)29-14-12-28(13-15-29)25(30)16-22-8-5-11-27-18-22;3-1(4)2(5)6/h5,8-11,17-18,21H,2-4,6-7,12-16,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyLDBNYVFMXUYJNW-UHFFFAOYSA-N
XLogP3.03
TPSA137.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid with MolForge

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Related Compounds

1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
CID 123471923
1-[4-[3-(cycloheptylmethoxy)benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347532
(3-methoxy-4-methylphenyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136519929
oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 123342875
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
CID 58347609
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690
1-[4-[3-(cyclohexylmethoxy)benzoyl]piperazin-1-yl]-2-pyridazin-3-ylethanone
CID 58347728
1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347771
3-cyclopentyl-1-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 30854834
1-[4-[4-(2-cyclohexylethoxy)benzoyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 58347929
2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
The IUPAC name of 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid (CID 123874540) is 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
The canonical SMILES for 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid is Cc1ccc(C(=O)N2CCN(C(=O)Cc3cccnc3)CC2)cc1OCC1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
The InChIKey is LDBNYVFMXUYJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.C2H2O4/c1-20-9-10-23(17-24(20)32-19-21-6-3-2-4-7-21)26(31)29-14-12-28(13-15-29)25(30)16-22-8-5-11-27-18-22;3-1(4)2(5)6/h5,8-11,17-18,21H,2-4,6-7,12-16,19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?
1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid has a molecular weight of 525.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(cyclohexylmethoxy)-4-methylbenzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid is sourced from PubChem (CID 123874540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).