1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C30H35NO7 — CID 5135598

About 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5135598) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 5135598
• Molecular Formula: C30H35NO7
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.24
• IUPAC Name: 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
• SMILES: COc1cc(C(c2cccc(OC)c2OC)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C30H35NO7/c1-34-24-14-8-13-23(28(24)37-4)27(31-15-9-12-21(18-31)30(32)33)22-16-25(35-2)29(26(17-22)36-3)38-19-20-10-6-5-7-11-20/h5-8,10-11,13-14,16-17,21,27H,9,12,15,18-19H2,1-4H3,(H,32,33)
• InChIKey: ZJCCXEMIDLVBJO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5135598) is 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C(c2cccc(OC)c2OC)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1.

What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?

The InChIKey is ZJCCXEMIDLVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-34-24-14-8-13-23(28(24)37-4)27(31-15-9-12-21(18-31)30(32)33)22-16-25(35-2)29(26(17-22)36-3)38-19-20-10-6-5-7-11-20/h5-8,10-11,13-14,16-17,21,27H,9,12,15,18-19H2,1-4H3,(H,32,33).

What are the key properties of 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?

1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 521.61 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5135598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).