N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide

C33H38N2O3 — CID 57019933

About N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide

N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide (PubChem CID 57019933) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide
• PubChem CID: 57019933
• Molecular Formula: C33H38N2O3
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.29
• IUPAC Name: N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide
• SMILES: COc1ccc(C(=CC=CC(=O)N[C@H](CCCc2cccnc2)C2CCCC2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H38N2O3/c1-37-29-19-15-26(16-20-29)31(27-17-21-30(38-2)22-18-27)12-6-14-33(36)35-32(28-10-3-4-11-28)13-5-8-25-9-7-23-34-24-25/h6-7,9,12,14-24,28,32H,3-5,8,10-11,13H2,1-2H3,(H,35,36)/t32-/m1/s1
• InChIKey: QWEYHNYMNWYTTI-JGCGQSQUSA-N
• XLogP: 6.78
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?

The IUPAC name of N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide (CID 57019933) is N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide.

What is the SMILES notation for N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?

The canonical SMILES for N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide is COc1ccc(C(=CC=CC(=O)N[C@H](CCCc2cccnc2)C2CCCC2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?

The InChIKey is QWEYHNYMNWYTTI-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-37-29-19-15-26(16-20-29)31(27-17-21-30(38-2)22-18-27)12-6-14-33(36)35-32(28-10-3-4-11-28)13-5-8-25-9-7-23-34-24-25/h6-7,9,12,14-24,28,32H,3-5,8,10-11,13H2,1-2H3,(H,35,36)/t32-/m1/s1.

What are the key properties of N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?

N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide has a molecular weight of 510.68 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide is sourced from PubChem (CID 57019933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).