(E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide

C38H37N3O3 — CID 44535664

About (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide

(E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide (PubChem CID 44535664) has the molecular formula C38H37N3O3 and a molecular weight of 583.73 g/mol. Its IUPAC name is (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide
• PubChem CID: 44535664
• Molecular Formula: C38H37N3O3
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.28
• IUPAC Name: (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C(=C/c4ccccc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1
• InChI: InChI=1S/C38H37N3O3/c1-44-32-16-17-36-35(25-32)33(18-21-39-36)37(42)26-41-22-19-31(20-23-41)40-38(43)34(24-27-8-4-2-5-9-27)30-14-12-29(13-15-30)28-10-6-3-7-11-28/h2-18,21,24-25,31,37,42H,19-20,22-23,26H2,1H3,(H,40,43)/b34-24+/t37-/m0/s1
• InChIKey: GOHWYHYJIYTAOW-DTSDZHHLSA-N
• XLogP: 6.77
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide (CID 44535664) is (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C(=C/c4ccccc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1.

What is the InChIKey of (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide?

The InChIKey is GOHWYHYJIYTAOW-DTSDZHHLSA-N. The full InChI is InChI=1S/C38H37N3O3/c1-44-32-16-17-36-35(25-32)33(18-21-39-36)37(42)26-41-22-19-31(20-23-41)40-38(43)34(24-27-8-4-2-5-9-27)30-14-12-29(13-15-30)28-10-6-3-7-11-28/h2-18,21,24-25,31,37,42H,19-20,22-23,26H2,1H3,(H,40,43)/b34-24+/t37-/m0/s1.

What are the key properties of (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide?

(E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide has a molecular weight of 583.73 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 44535664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).