ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate

C26H35N3O5 — CID 55578396

IUPACethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCCCCOc1ccc(C(=O)N2CCN(c3ccc(C(=O)OCC)cn3)CC2)cc1OC
InChIInChI=1S/C26H35N3O5/c1-4-6-7-8-17-34-22-11-9-20(18-23(22)32-3)25(30)29-15-13-28(14-16-29)24-12-10-21(19-27-24)26(31)33-5-2/h9-12,18-19H,4-8,13-17H2,1-3H3
InChIKeyHTZHGQKWCCPIOM-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.19
Rot. Bonds11

About ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55578396) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55578396
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nameethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCCCCCOc1ccc(C(=O)N2CCN(c3ccc(C(=O)OCC)cn3)CC2)cc1OC
InChIInChI=1S/C26H35N3O5/c1-4-6-7-8-17-34-22-11-9-20(18-23(22)32-3)25(30)29-15-13-28(14-16-29)24-12-10-21(19-27-24)26(31)33-5-2/h9-12,18-19H,4-8,13-17H2,1-3H3
InChIKeyHTZHGQKWCCPIOM-UHFFFAOYSA-N
XLogP4.19
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55599590
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387
ethyl 6-[4-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55599600
(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56544785
ethyl 6-[4-(triazolo[1,5-a]pyridine-5-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 154869647

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 55578396) is ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate is CCCCCCOc1ccc(C(=O)N2CCN(c3ccc(C(=O)OCC)cn3)CC2)cc1OC.
What is the InChIKey of ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is HTZHGQKWCCPIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-4-6-7-8-17-34-22-11-9-20(18-23(22)32-3)25(30)29-15-13-28(14-16-29)24-12-10-21(19-27-24)26(31)33-5-2/h9-12,18-19H,4-8,13-17H2,1-3H3.
What are the key properties of ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55578396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).