(6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate

C34H38N2O7 — CID 142038742

About (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate

(6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 142038742) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate
• PubChem CID: 142038742
• Molecular Formula: C34H38N2O7
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.27
• IUPAC Name: (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate
• SMILES: COc1cc(C(=O)C(=O)N2CC=CC[C@H]2C(=O)OC(CCCc2ccccc2)CCc2cccnc2)cc(OC)c1OC
• InChI: InChI=1S/C34H38N2O7/c1-40-29-21-26(22-30(41-2)32(29)42-3)31(37)33(38)36-20-8-7-16-28(36)34(39)43-27(18-17-25-14-10-19-35-23-25)15-9-13-24-11-5-4-6-12-24/h4-8,10-12,14,19,21-23,27-28H,9,13,15-18,20H2,1-3H3/t27?,28-/m0/s1
• InChIKey: OHXVCRSANPJDEX-CPRJBALCSA-N
• XLogP: 5.01
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate?

The IUPAC name of (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate (CID 142038742) is (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate.

What is the SMILES notation for (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate?

The canonical SMILES for (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate is COc1cc(C(=O)C(=O)N2CC=CC[C@H]2C(=O)OC(CCCc2ccccc2)CCc2cccnc2)cc(OC)c1OC.

What is the InChIKey of (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate?

The InChIKey is OHXVCRSANPJDEX-CPRJBALCSA-N. The full InChI is InChI=1S/C34H38N2O7/c1-40-29-21-26(22-30(41-2)32(29)42-3)31(37)33(38)36-20-8-7-16-28(36)34(39)43-27(18-17-25-14-10-19-35-23-25)15-9-13-24-11-5-4-6-12-24/h4-8,10-12,14,19,21-23,27-28H,9,13,15-18,20H2,1-3H3/t27?,28-/m0/s1.

What are the key properties of (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate?

(6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 5.01, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 142038742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).