N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

C26H30Cl2N2O3 — CID 70336600

About N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 70336600) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• PubChem CID: 70336600
• Molecular Formula: C26H30Cl2N2O3
• Molecular Weight: 489.44 g/mol
• Exact Mass: 488.16
• IUPAC Name: N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• SMILES: C=CCN1CCC2(c3cccc(O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(O)C1
• InChI: InChI=1S/C26H30Cl2N2O3/c1-2-11-30-12-10-25(19-4-3-5-21(31)15-19)16-20(8-9-26(25,33)17-30)29-24(32)14-18-6-7-22(27)23(28)13-18/h2-7,13,15,20,31,33H,1,8-12,14,16-17H2,(H,29,32)/t20-,25?,26?/m0/s1
• InChIKey: NYEOYQWCRWSQDJ-WOEOTAOXSA-N
• XLogP: 4.47
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The IUPAC name of N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 70336600) is N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is C=CCN1CCC2(c3cccc(O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(O)C1.

What is the InChIKey of N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The InChIKey is NYEOYQWCRWSQDJ-WOEOTAOXSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3/c1-2-11-30-12-10-25(19-4-3-5-21(31)15-19)16-20(8-9-26(25,33)17-30)29-24(32)14-18-6-7-22(27)23(28)13-18/h2-7,13,15,20,31,33H,1,8-12,14,16-17H2,(H,29,32)/t20-,25?,26?/m0/s1.

What are the key properties of N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?

N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 489.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 70336600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).