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

C27H34N2O10 — CID 3075903

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(C)=O)C2)cc(OC)c1OC
InChIInChI=1S/C27H34N2O10/c1-16(30)39-15-19-14-28(26(31)17-10-20(33-2)24(37-6)21(11-17)34-3)8-9-29(19)27(32)18-12-22(35-4)25(38-7)23(13-18)36-5/h10-13,19H,8-9,14-15H2,1-7H3
InChIKeyKRGMLTJKLQEHOZ-UHFFFAOYSA-N
MW546.57 g/mol
LogP2.27
Rot. Bonds10

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate (PubChem CID 3075903) has the molecular formula C27H34N2O10 and a molecular weight of 546.57 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate
PubChem CID3075903
Molecular FormulaC27H34N2O10
Molecular Weight546.57 g/mol
Exact Mass546.22
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(C)=O)C2)cc(OC)c1OC
InChIInChI=1S/C27H34N2O10/c1-16(30)39-15-19-14-28(26(31)17-10-20(33-2)24(37-6)21(11-17)34-3)8-9-29(19)27(32)18-12-22(35-4)25(38-7)23(13-18)36-5/h10-13,19H,8-9,14-15H2,1-7H3
InChIKeyKRGMLTJKLQEHOZ-UHFFFAOYSA-N
XLogP2.27
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate (CID 3075903) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate is COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(C)=O)C2)cc(OC)c1OC.
What is the InChIKey of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate?
The InChIKey is KRGMLTJKLQEHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O10/c1-16(30)39-15-19-14-28(26(31)17-10-20(33-2)24(37-6)21(11-17)34-3)8-9-29(19)27(32)18-12-22(35-4)25(38-7)23(13-18)36-5/h10-13,19H,8-9,14-15H2,1-7H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate has a molecular weight of 546.57 g/mol, XLogP of 2.27, 10 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 acetate is sourced from PubChem (CID 3075903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).