[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C31H33F3N2O4 — CID 18661993

About [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 18661993) has the molecular formula C31H33F3N2O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 18661993
• Molecular Formula: C31H33F3N2O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1
• InChI: InChI=1S/C31H33F3N2O4/c1-4-17-36-18-16-29(25-6-5-7-27(19-25)39-3)20-26(14-15-30(29,21-36)40-22(2)37)35-28(38)13-10-23-8-11-24(12-9-23)31(32,33)34/h4-9,11-12,19,26H,1,14-18,20-21H2,2-3H3,(H,35,38)/t26-,29+,30+/m1/s1
• InChIKey: VMMFMHDUHHRCBR-POLDFPFKSA-N
• XLogP: 4.87
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The IUPAC name of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 18661993) is [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

What is the SMILES notation for [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The canonical SMILES for [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1.

What is the InChIKey of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The InChIKey is VMMFMHDUHHRCBR-POLDFPFKSA-N. The full InChI is InChI=1S/C31H33F3N2O4/c1-4-17-36-18-16-29(25-6-5-7-27(19-25)39-3)20-26(14-15-30(29,21-36)40-22(2)37)35-28(38)13-10-23-8-11-24(12-9-23)31(32,33)34/h4-9,11-12,19,26H,1,14-18,20-21H2,2-3H3,(H,35,38)/t26-,29+,30+/m1/s1.

What are the key properties of [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

[(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 554.61 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6R,8aR)-4a-(3-methoxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 18661993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).