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

C27H32Cl2N2O3 — CID 18662118

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

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 18662118) has the molecular formula C27H32Cl2N2O3 and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-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-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• PubChem CID: 18662118
• Molecular Formula: C27H32Cl2N2O3
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(O)C1
• InChI: InChI=1S/C27H32Cl2N2O3/c1-3-12-31-13-11-26(20-5-4-6-22(16-20)34-2)17-21(9-10-27(26,33)18-31)30-25(32)15-19-7-8-23(28)24(29)14-19/h3-8,14,16,21,33H,1,9-13,15,17-18H2,2H3,(H,30,32)/t21-,26-,27-/m0/s1
• InChIKey: FBZLETINZDVKLM-PUUVEUEGSA-N
• XLogP: 4.77
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
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-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-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-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 18662118) is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-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-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-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-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(O)C1.

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

The InChIKey is FBZLETINZDVKLM-PUUVEUEGSA-N. The full InChI is InChI=1S/C27H32Cl2N2O3/c1-3-12-31-13-11-26(20-5-4-6-22(16-20)34-2)17-21(9-10-27(26,33)18-31)30-25(32)15-19-7-8-23(28)24(29)14-19/h3-8,14,16,21,33H,1,9-13,15,17-18H2,2H3,(H,30,32)/t21-,26-,27-/m0/s1.

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

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-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 503.47 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-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 18662118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).