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

C31H43N3O10 — CID 3075905

IUPAC[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate
SMILESCCC(CC)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H43N3O10/c1-9-21(10-2)32-31(37)44-18-22-17-33(29(35)19-13-23(38-3)27(42-7)24(14-19)39-4)11-12-34(22)30(36)20-15-25(40-5)28(43-8)26(16-20)41-6/h13-16,21-22H,9-12,17-18H2,1-8H3,(H,32,37)
InChIKeySBHBWISDHLCEJR-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.62
Rot. Bonds13

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

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate (PubChem CID 3075905) has the molecular formula C31H43N3O10 and a molecular weight of 617.70 g/mol. Its IUPAC name is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate.

Molecular Properties

Compound Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate
PubChem CID3075905
Molecular FormulaC31H43N3O10
Molecular Weight617.70 g/mol
Exact Mass617.29
IUPAC Name[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate
SMILESCCC(CC)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H43N3O10/c1-9-21(10-2)32-31(37)44-18-22-17-33(29(35)19-13-23(38-3)27(42-7)24(14-19)39-4)11-12-34(22)30(36)20-15-25(40-5)28(43-8)26(16-20)41-6/h13-16,21-22H,9-12,17-18H2,1-8H3,(H,32,37)
InChIKeySBHBWISDHLCEJR-UHFFFAOYSA-N
XLogP3.62
TPSA134.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 N-pentan-3-ylcarbamate?
The IUPAC name of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate (CID 3075905) is [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate.
What is the SMILES notation for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate?
The canonical SMILES for [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate is CCC(CC)NC(=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 N-pentan-3-ylcarbamate?
The InChIKey is SBHBWISDHLCEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O10/c1-9-21(10-2)32-31(37)44-18-22-17-33(29(35)19-13-23(38-3)27(42-7)24(14-19)39-4)11-12-34(22)30(36)20-15-25(40-5)28(43-8)26(16-20)41-6/h13-16,21-22H,9-12,17-18H2,1-8H3,(H,32,37).
What are the key properties of [1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate?
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-pentan-3-ylcarbamate has a molecular weight of 617.70 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 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 N-pentan-3-ylcarbamate is sourced from PubChem (CID 3075905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).