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

C33H46N2O10 — CID 3075896

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H46N2O10/c1-8-9-10-11-12-13-29(36)45-21-24-20-34(32(37)22-16-25(39-2)30(43-6)26(17-22)40-3)14-15-35(24)33(38)23-18-27(41-4)31(44-7)28(19-23)42-5/h16-19,24H,8-15,20-21H2,1-7H3
InChIKeyHRAVCYOABUOCGK-UHFFFAOYSA-N
MW630.74 g/mol
LogP4.61
Rot. Bonds16

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate (PubChem CID 3075896) has the molecular formula C33H46N2O10 and a molecular weight of 630.74 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate
PubChem CID3075896
Molecular FormulaC33H46N2O10
Molecular Weight630.74 g/mol
Exact Mass630.32
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H46N2O10/c1-8-9-10-11-12-13-29(36)45-21-24-20-34(32(37)22-16-25(39-2)30(43-6)26(17-22)40-3)14-15-35(24)33(38)23-18-27(41-4)31(44-7)28(19-23)42-5/h16-19,24H,8-15,20-21H2,1-7H3
InChIKeyHRAVCYOABUOCGK-UHFFFAOYSA-N
XLogP4.61
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 54.61
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 octanoate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate (CID 3075896) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate is CCCCCCCC(=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 octanoate?
The InChIKey is HRAVCYOABUOCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O10/c1-8-9-10-11-12-13-29(36)45-21-24-20-34(32(37)22-16-25(39-2)30(43-6)26(17-22)40-3)14-15-35(24)33(38)23-18-27(41-4)31(44-7)28(19-23)42-5/h16-19,24H,8-15,20-21H2,1-7H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl octanoate has a molecular weight of 630.74 g/mol, XLogP of 4.61, 16 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 octanoate is sourced from PubChem (CID 3075896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).