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

C31H42N2O10 — CID 3075904

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)CC(C)(C)C)C2)cc(OC)c1OC
InChIInChI=1S/C31H42N2O10/c1-31(2,3)16-26(34)43-18-21-17-32(29(35)19-12-22(37-4)27(41-8)23(13-19)38-5)10-11-33(21)30(36)20-14-24(39-6)28(42-9)25(15-20)40-7/h12-15,21H,10-11,16-18H2,1-9H3
InChIKeyZVGSBMSQLRSOHN-UHFFFAOYSA-N
MW602.68 g/mol
LogP3.68
Rot. Bonds11

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate (PubChem CID 3075904) has the molecular formula C31H42N2O10 and a molecular weight of 602.68 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate
PubChem CID3075904
Molecular FormulaC31H42N2O10
Molecular Weight602.68 g/mol
Exact Mass602.28
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)CC(C)(C)C)C2)cc(OC)c1OC
InChIInChI=1S/C31H42N2O10/c1-31(2,3)16-26(34)43-18-21-17-32(29(35)19-12-22(37-4)27(41-8)23(13-19)38-5)10-11-33(21)30(36)20-14-24(39-6)28(42-9)25(15-20)40-7/h12-15,21H,10-11,16-18H2,1-9H3
InChIKeyZVGSBMSQLRSOHN-UHFFFAOYSA-N
XLogP3.68
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 53.68
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 3,3-dimethylbutanoate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate (CID 3075904) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate is COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)CC(C)(C)C)C2)cc(OC)c1OC.
What is the InChIKey of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate?
The InChIKey is ZVGSBMSQLRSOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O10/c1-31(2,3)16-26(34)43-18-21-17-32(29(35)19-12-22(37-4)27(41-8)23(13-19)38-5)10-11-33(21)30(36)20-14-24(39-6)28(42-9)25(15-20)40-7/h12-15,21H,10-11,16-18H2,1-9H3.
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate has a molecular weight of 602.68 g/mol, XLogP of 3.68, 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 3,3-dimethylbutanoate is sourced from PubChem (CID 3075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).