2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C36H41NO12 — CID 71612229

About 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 71612229) has the molecular formula C36H41NO12 and a molecular weight of 679.72 g/mol. Its IUPAC name is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• PubChem CID: 71612229
• Molecular Formula: C36H41NO12
• Molecular Weight: 679.72 g/mol
• Exact Mass: 679.26
• IUPAC Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• SMILES: COc1ccc(CC[C@@H](OC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
• InChI: InChI=1S/C36H41NO12/c1-43-28-15-13-22(17-29(28)44-2)12-14-27(23-9-8-10-25(18-23)48-21-32(38)39)49-36(42)26-11-6-7-16-37(26)35(41)33(40)24-19-30(45-3)34(47-5)31(20-24)46-4/h8-10,13,15,17-20,26-27H,6-7,11-12,14,16,21H2,1-5H3,(H,38,39)/t26?,27-/m1/s1
• InChIKey: UQHLUAWEIKVPBH-SSYAZFEXSA-N
• XLogP: 4.67
• TPSA: 156.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 71612229) is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is COc1ccc(CC[C@@H](OC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC.

What is the InChIKey of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The InChIKey is UQHLUAWEIKVPBH-SSYAZFEXSA-N. The full InChI is InChI=1S/C36H41NO12/c1-43-28-15-13-22(17-29(28)44-2)12-14-27(23-9-8-10-25(18-23)48-21-32(38)39)49-36(42)26-11-6-7-16-37(26)35(41)33(40)24-19-30(45-3)34(47-5)31(20-24)46-4/h8-10,13,15,17-20,26-27H,6-7,11-12,14,16,21H2,1-5H3,(H,38,39)/t26?,27-/m1/s1.

What are the key properties of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 679.72 g/mol, XLogP of 4.67, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 71612229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).