ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate

C32H39N3O6 — CID 139945105

IUPACethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1N1CCN(C(=O)c2cccc(-c3ccc(OC)c(OC)c3)n2)CC1
InChIInChI=1S/C32H39N3O6/c1-4-40-31(36)15-6-5-9-22-41-28-14-8-7-13-27(28)34-18-20-35(21-19-34)32(37)26-12-10-11-25(33-26)24-16-17-29(38-2)30(23-24)39-3/h7-8,10-14,16-17,23H,4-6,9,15,18-22H2,1-3H3
InChIKeyOVQBLQKHJKOBFR-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.23
Rot. Bonds13

About ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate

ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate (PubChem CID 139945105) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate
PubChem CID139945105
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Nameethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1N1CCN(C(=O)c2cccc(-c3ccc(OC)c(OC)c3)n2)CC1
InChIInChI=1S/C32H39N3O6/c1-4-40-31(36)15-6-5-9-22-41-28-14-8-7-13-27(28)34-18-20-35(21-19-34)32(37)26-12-10-11-25(33-26)24-16-17-29(38-2)30(23-24)39-3/h7-8,10-14,16-17,23H,4-6,9,15,18-22H2,1-3H3
InChIKeyOVQBLQKHJKOBFR-UHFFFAOYSA-N
XLogP5.23
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate with MolForge

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Related Compounds

[6-(3,4-dimethoxyphenyl)-2-pyridinyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 18444282
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278
[6-(3,4-dimethoxyphenyl)-2-pyridinyl]-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]methanone
CID 18444285
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 15998425
(4-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 35514867
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
CID 13302197
N-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 2210416
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38414706
[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 42110700
[5-(4-butoxyphenyl)-2-methylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 130280545
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate (CID 139945105) is ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccccc1N1CCN(C(=O)c2cccc(-c3ccc(OC)c(OC)c3)n2)CC1.
What is the InChIKey of ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate?
The InChIKey is OVQBLQKHJKOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-4-40-31(36)15-6-5-9-22-41-28-14-8-7-13-27(28)34-18-20-35(21-19-34)32(37)26-12-10-11-25(33-26)24-16-17-29(38-2)30(23-24)39-3/h7-8,10-14,16-17,23H,4-6,9,15,18-22H2,1-3H3.
What are the key properties of ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate?
ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate has a molecular weight of 561.68 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[4-[6-(3,4-dimethoxyphenyl)pyridine-2-carbonyl]piperazin-1-yl]phenoxy]hexanoate is sourced from PubChem (CID 139945105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).