[(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C37H47NO8 — CID 90063253

About [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 90063253) has the molecular formula C37H47NO8 and a molecular weight of 633.78 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 90063253
• Molecular Formula: C37H47NO8
• Molecular Weight: 633.78 g/mol
• Exact Mass: 633.33
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(C)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C37H47NO8/c1-8-28(27-22-33(43-5)35(45-7)34(23-27)44-6)36(39)38-19-10-9-14-29(38)37(40)46-30(26-13-11-12-24(2)20-26)17-15-25-16-18-31(41-3)32(21-25)42-4/h11-13,16,18,20-23,28-30H,8-10,14-15,17,19H2,1-7H3/t28-,29-,30+/m0/s1
• InChIKey: AIGLOWFOZMTWFT-OIFRRMEBSA-N
• XLogP: 6.83
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 90063253) is [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(C)c1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is AIGLOWFOZMTWFT-OIFRRMEBSA-N. The full InChI is InChI=1S/C37H47NO8/c1-8-28(27-22-33(43-5)35(45-7)34(23-27)44-6)36(39)38-19-10-9-14-29(38)37(40)46-30(26-13-11-12-24(2)20-26)17-15-25-16-18-31(41-3)32(21-25)42-4/h11-13,16,18,20-23,28-30H,8-10,14-15,17,19H2,1-7H3/t28-,29-,30+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 633.78 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 90063253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).