3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate

C29H39NO10 — CID 110185187

IUPAC3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCC(COC(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC
InChIInChI=1S/C29H39NO10/c1-33-22-13-20(14-23(34-2)26(22)37-5)28(31)39-12-8-11-30-10-7-9-19(17-30)18-40-29(32)21-15-24(35-3)27(38-6)25(16-21)36-4/h13-16,19H,7-12,17-18H2,1-6H3
InChIKeyGAOMMQAOHONDJX-UHFFFAOYSA-N
MW561.63 g/mol
LogP3.85
Rot. Bonds14

About 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate

3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate (PubChem CID 110185187) has the molecular formula C29H39NO10 and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
PubChem CID110185187
Molecular FormulaC29H39NO10
Molecular Weight561.63 g/mol
Exact Mass561.26
IUPAC Name3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCC(COC(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC
InChIInChI=1S/C29H39NO10/c1-33-22-13-20(14-23(34-2)26(22)37-5)28(31)39-12-8-11-30-10-7-9-19(17-30)18-40-29(32)21-15-24(35-3)27(38-6)25(16-21)36-4/h13-16,19H,7-12,17-18H2,1-6H3
InChIKeyGAOMMQAOHONDJX-UHFFFAOYSA-N
XLogP3.85
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
CID 20600681
3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 170609268
[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate
CID 96539957
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
(1-butylpiperidin-3-yl)methyl 4-aminobenzoate
CID 24842710
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
CID 56589395
[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid
CID 71439560
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate (CID 110185187) is 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCN2CCCC(COC(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc(OC)c1OC.
What is the InChIKey of 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate?
The InChIKey is GAOMMQAOHONDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO10/c1-33-22-13-20(14-23(34-2)26(22)37-5)28(31)39-12-8-11-30-10-7-9-19(17-30)18-40-29(32)21-15-24(35-3)27(38-6)25(16-21)36-4/h13-16,19H,7-12,17-18H2,1-6H3.
What are the key properties of 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate?
3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate has a molecular weight of 561.63 g/mol, XLogP of 3.85, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 110185187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).