[3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C41H53NO7 — CID 162158912

About [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 162158912) has the molecular formula C41H53NO7 and a molecular weight of 671.87 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 162158912
• Molecular Formula: C41H53NO7
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.38
• IUPAC Name: [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CCCC(=O)COc1cccc(C(CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(C)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C41H53NO7/c1-8-13-33(43)26-48-34-15-12-14-31(24-34)37(20-19-30-18-17-27(3)28(4)22-30)49-41(45)36-16-10-11-21-42(36)40(44)35(9-2)32-23-29(5)39(47-7)38(25-32)46-6/h12,14-15,17-18,22-25,35-37H,8-11,13,16,19-21,26H2,1-7H3/t35-,36-,37?/m0/s1
• InChIKey: JLLBIWGHUFZSBT-JTTVYFNNSA-N
• XLogP: 8.17
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 162158912) is [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is CCCC(=O)COc1cccc(C(CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(C)c(OC)c(OC)c2)c1.

What is the InChIKey of [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is JLLBIWGHUFZSBT-JTTVYFNNSA-N. The full InChI is InChI=1S/C41H53NO7/c1-8-13-33(43)26-48-34-15-12-14-31(24-34)37(20-19-30-18-17-27(3)28(4)22-30)49-41(45)36-16-10-11-21-42(36)40(44)35(9-2)32-23-29(5)39(47-7)38(25-32)46-6/h12,14-15,17-18,22-25,35-37H,8-11,13,16,19-21,26H2,1-7H3/t35-,36-,37?/m0/s1.

What are the key properties of [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 671.87 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 162158912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).