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

C32H36F3N2O4+ — CID 67668965

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

[3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (PubChem CID 67668965) has the molecular formula C32H36F3N2O4+ and a molecular weight of 569.64 g/mol. Its IUPAC name is [3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
• PubChem CID: 67668965
• Molecular Formula: C32H36F3N2O4+
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.26
• IUPAC Name: [3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
• SMILES: C=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CCC2(OC)C1
• InChI: InChI=1S/C32H35F3N2O4/c1-5-18-37(3)19-17-30(26-7-6-8-28(20-26)41-23(2)38)21-27(15-16-31(30,22-37)40-4)36-29(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/p+1/t27-,30+,31?,37+/m1/s1
• InChIKey: JCHAUWKRXNYAEY-CVOQRBAMSA-O
• XLogP: 5.01
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (CID 67668965) is [3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate is C=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CCC2(OC)C1.

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

The InChIKey is JCHAUWKRXNYAEY-CVOQRBAMSA-O. The full InChI is InChI=1S/C32H35F3N2O4/c1-5-18-37(3)19-17-30(26-7-6-8-28(20-26)41-23(2)38)21-27(15-16-31(30,22-37)40-4)36-29(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/p+1/t27-,30+,31?,37+/m1/s1.

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

[3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate has a molecular weight of 569.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate is sourced from PubChem (CID 67668965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).