4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C30H41NO10 — CID 176564446

IUPAC4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCCOC(=O)C2CCCCN2C(=O)C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H41NO10/c1-35-22-15-19(16-23(36-2)27(22)39-5)11-8-10-14-41-30(34)21-12-7-9-13-31(21)29(33)26(32)20-17-24(37-3)28(40-6)25(18-20)38-4/h15-18,21,26,32H,7-14H2,1-6H3
InChIKeyHGAQGTLPYFMVAC-UHFFFAOYSA-N
MW575.66 g/mol
LogP3.72
Rot. Bonds14

About 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 176564446) has the molecular formula C30H41NO10 and a molecular weight of 575.66 g/mol. Its IUPAC name is 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID176564446
Molecular FormulaC30H41NO10
Molecular Weight575.66 g/mol
Exact Mass575.27
IUPAC Name4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCCOC(=O)C2CCCCN2C(=O)C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C30H41NO10/c1-35-22-15-19(16-23(36-2)27(22)39-5)11-8-10-14-41-30(34)21-12-7-9-13-31(21)29(33)26(32)20-17-24(37-3)28(40-6)25(18-20)38-4/h15-18,21,26,32H,7-14H2,1-6H3
InChIKeyHGAQGTLPYFMVAC-UHFFFAOYSA-N
XLogP3.72
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 21258249
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
CID 176564445
molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
CID 144759601
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245
3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 144808951
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121368009
[(E)-5-(3,4-dimethoxy-5-methylphenyl)pent-4-enyl] 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;5-(3,4-dimethoxy-5-methylphenyl)pentyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;3-(3,4-dimethoxy-5-methylphenyl)propyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 158615465
(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
CID 170673567
2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate
CID 176564452
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 176564446) is 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1cc(CCCCOC(=O)C2CCCCN2C(=O)C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is HGAQGTLPYFMVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO10/c1-35-22-15-19(16-23(36-2)27(22)39-5)11-8-10-14-41-30(34)21-12-7-9-13-31(21)29(33)26(32)20-17-24(37-3)28(40-6)25(18-20)38-4/h15-18,21,26,32H,7-14H2,1-6H3.
What are the key properties of 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 3.72, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 176564446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).