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

C32H42N2O10 — CID 3075895

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)C3CCCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C32H42N2O10/c1-38-24-14-21(15-25(39-2)28(24)42-5)30(35)33-12-13-34(23(18-33)19-44-32(37)20-10-8-7-9-11-20)31(36)22-16-26(40-3)29(43-6)27(17-22)41-4/h14-17,20,23H,7-13,18-19H2,1-6H3
InChIKeyBLDZWCUVWBMDLL-UHFFFAOYSA-N
MW614.69 g/mol
LogP3.83
Rot. Bonds11

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate (PubChem CID 3075895) has the molecular formula C32H42N2O10 and a molecular weight of 614.69 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate
PubChem CID3075895
Molecular FormulaC32H42N2O10
Molecular Weight614.69 g/mol
Exact Mass614.28
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)C3CCCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C32H42N2O10/c1-38-24-14-21(15-25(39-2)28(24)42-5)30(35)33-12-13-34(23(18-33)19-44-32(37)20-10-8-7-9-11-20)31(36)22-16-26(40-3)29(43-6)27(17-22)41-4/h14-17,20,23H,7-13,18-19H2,1-6H3
InChIKeyBLDZWCUVWBMDLL-UHFFFAOYSA-N
XLogP3.83
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 53.83
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 cyclohexanecarboxylate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate (CID 3075895) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate is COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)C3CCCCC3)C2)cc(OC)c1OC.
What is the InChIKey of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate?
The InChIKey is BLDZWCUVWBMDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O10/c1-38-24-14-21(15-25(39-2)28(24)42-5)30(35)33-12-13-34(23(18-33)19-44-32(37)20-10-8-7-9-11-20)31(36)22-16-26(40-3)29(43-6)27(17-22)41-4/h14-17,20,23H,7-13,18-19H2,1-6H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl cyclohexanecarboxylate has a molecular weight of 614.69 g/mol, XLogP of 3.83, 11 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 cyclohexanecarboxylate is sourced from PubChem (CID 3075895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).