5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide

C29H40N2O3 — CID 54150101

About 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide

5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide (PubChem CID 54150101) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
• PubChem CID: 54150101
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide
• SMILES: CCCCCCC(=CC=CC(=O)N[C@H](C)CCCc1cccnc1)c1c(OC)cccc1OC
• InChI: InChI=1S/C29H40N2O3/c1-5-6-7-8-16-25(29-26(33-3)18-11-19-27(29)34-4)17-10-20-28(32)31-23(2)13-9-14-24-15-12-21-30-22-24/h10-12,15,17-23H,5-9,13-14,16H2,1-4H3,(H,31,32)/t23-/m1/s1
• InChIKey: OHDGOLNCGUXWSQ-HSZRJFAPSA-N
• XLogP: 6.54
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide (CID 54150101) is 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide is CCCCCCC(=CC=CC(=O)N[C@H](C)CCCc1cccnc1)c1c(OC)cccc1OC.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

The InChIKey is OHDGOLNCGUXWSQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-5-6-7-8-16-25(29-26(33-3)18-11-19-27(29)34-4)17-10-20-28(32)31-23(2)13-9-14-24-15-12-21-30-22-24/h10-12,15,17-23H,5-9,13-14,16H2,1-4H3,(H,31,32)/t23-/m1/s1.

What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide?

5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide has a molecular weight of 464.65 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]undeca-2,4-dienamide is sourced from PubChem (CID 54150101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).