[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate

C35H50N2O10 — CID 3075897

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H50N2O10/c1-8-9-10-11-12-13-14-15-31(38)47-23-26-22-36(34(39)24-18-27(41-2)32(45-6)28(19-24)42-3)16-17-37(26)35(40)25-20-29(43-4)33(46-7)30(21-25)44-5/h18-21,26H,8-17,22-23H2,1-7H3
InChIKeyOYHTTZDJDLVHDP-UHFFFAOYSA-N
MW658.79 g/mol
LogP5.39
Rot. Bonds18

About [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate (PubChem CID 3075897) has the molecular formula C35H50N2O10 and a molecular weight of 658.79 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate
PubChem CID3075897
Molecular FormulaC35H50N2O10
Molecular Weight658.79 g/mol
Exact Mass658.35
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C35H50N2O10/c1-8-9-10-11-12-13-14-15-31(38)47-23-26-22-36(34(39)24-18-27(41-2)32(45-6)28(19-24)42-3)16-17-37(26)35(40)25-20-29(43-4)33(46-7)30(21-25)44-5/h18-21,26H,8-17,22-23H2,1-7H3
InChIKeyOYHTTZDJDLVHDP-UHFFFAOYSA-N
XLogP5.39
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate (CID 3075897) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate is CCCCCCCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate?
The InChIKey is OYHTTZDJDLVHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O10/c1-8-9-10-11-12-13-14-15-31(38)47-23-26-22-36(34(39)24-18-27(41-2)32(45-6)28(19-24)42-3)16-17-37(26)35(40)25-20-29(43-4)33(46-7)30(21-25)44-5/h18-21,26H,8-17,22-23H2,1-7H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate has a molecular weight of 658.79 g/mol, XLogP of 5.39, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl decanoate is sourced from PubChem (CID 3075897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).