2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate

C27H35NO9 — CID 176564452

IUPAC2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate
SMILESCOc1ccc(OC)c(CCCOC(=O)[C@@H]2CCCCN2C(=O)Oc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C27H35NO9/c1-31-19-11-12-22(32-2)18(15-19)9-8-14-36-26(29)21-10-6-7-13-28(21)27(30)37-20-16-23(33-3)25(35-5)24(17-20)34-4/h11-12,15-17,21H,6-10,13-14H2,1-5H3/t21-/m0/s1
InChIKeyFZSNNWXXJPRILE-NRFANRHFSA-N
MW517.58 g/mol
LogP4.26
Rot. Bonds11

About 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate

2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate (PubChem CID 176564452) has the molecular formula C27H35NO9 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate
PubChem CID176564452
Molecular FormulaC27H35NO9
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate
SMILESCOc1ccc(OC)c(CCCOC(=O)[C@@H]2CCCCN2C(=O)Oc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C27H35NO9/c1-31-19-11-12-22(32-2)18(15-19)9-8-14-36-26(29)21-10-6-7-13-28(21)27(30)37-20-16-23(33-3)25(35-5)24(17-20)34-4/h11-12,15-17,21H,6-10,13-14H2,1-5H3/t21-/m0/s1
InChIKeyFZSNNWXXJPRILE-NRFANRHFSA-N
XLogP4.26
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate (CID 176564452) is 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate is COc1ccc(OC)c(CCCOC(=O)[C@@H]2CCCCN2C(=O)Oc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate?
The InChIKey is FZSNNWXXJPRILE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35NO9/c1-31-19-11-12-22(32-2)18(15-19)9-8-14-36-26(29)21-10-6-7-13-28(21)27(30)37-20-16-23(33-3)25(35-5)24(17-20)34-4/h11-12,15-17,21H,6-10,13-14H2,1-5H3/t21-/m0/s1.
What are the key properties of 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate?
2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate has a molecular weight of 517.58 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate is sourced from PubChem (CID 176564452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).