[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C32H35F3N2O4 — CID 18662165

About [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 18662165) has the molecular formula C32H35F3N2O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 18662165
• Molecular Formula: C32H35F3N2O4
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.25
• IUPAC Name: [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](N(C)C(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC)C1
• InChI: InChI=1S/C32H35F3N2O4/c1-5-18-37-19-17-30(26-7-6-8-28(20-26)41-23(2)38)21-27(15-16-31(30,22-37)40-4)36(3)29(39)14-11-24-9-12-25(13-10-24)32(33,34)35/h5-10,12-13,20,27H,1,15-19,21-22H2,2-4H3/t27-,30-,31-/m0/s1
• InChIKey: JLMOEQDIFPONGR-NAYUSWPISA-N
• XLogP: 5.21
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 18662165) is [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

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

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

The InChIKey is JLMOEQDIFPONGR-NAYUSWPISA-N. The full InChI is InChI=1S/C32H35F3N2O4/c1-5-18-37-19-17-30(26-7-6-8-28(20-26)41-23(2)38)21-27(15-16-31(30,22-37)40-4)36(3)29(39)14-11-24-9-12-25(13-10-24)32(33,34)35/h5-10,12-13,20,27H,1,15-19,21-22H2,2-4H3/t27-,30-,31-/m0/s1.

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

[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 568.64 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18662165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).