[3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C31H35F3N2O4 — CID 57106159

IUPAC[3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(OC)C2C1
InChIInChI=1S/C31H35F3N2O4/c1-4-14-36-15-13-30(23-8-6-10-26(17-23)40-21(2)37)19-25(18-28(39-3)27(30)20-36)35-29(38)12-11-22-7-5-9-24(16-22)31(32,33)34/h4-12,16-17,25,27-28H,1,13-15,18-20H2,2-3H3,(H,35,38)
InChIKeySXKGESPSUFSFGP-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.38
Rot. Bonds8

About [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 57106159) has the molecular formula C31H35F3N2O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID57106159
Molecular FormulaC31H35F3N2O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Name[3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(OC)C2C1
InChIInChI=1S/C31H35F3N2O4/c1-4-14-36-15-13-30(23-8-6-10-26(17-23)40-21(2)37)19-25(18-28(39-3)27(30)20-36)35-29(38)12-11-22-7-5-9-24(16-22)31(32,33)34/h4-12,16-17,25,27-28H,1,13-15,18-20H2,2-3H3,(H,35,38)
InChIKeySXKGESPSUFSFGP-UHFFFAOYSA-N
XLogP5.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 57106159) is [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(OC)C2C1.
What is the InChIKey of [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is SXKGESPSUFSFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O4/c1-4-14-36-15-13-30(23-8-6-10-26(17-23)40-21(2)37)19-25(18-28(39-3)27(30)20-36)35-29(38)12-11-22-7-5-9-24(16-22)31(32,33)34/h4-12,16-17,25,27-28H,1,13-15,18-20H2,2-3H3,(H,35,38).
What are the key properties of [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 556.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-methoxy-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 57106159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).