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

C29H33F3N2O4 — CID 57242197

IUPAC[3-[8-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCOC1CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)CC2(c3cccc(OC(C)=O)c3)CCN(C)CC12
InChIInChI=1S/C29H33F3N2O4/c1-19(35)38-24-9-5-7-21(15-24)28-12-13-34(2)18-25(28)26(37-3)16-23(17-28)33-27(36)11-10-20-6-4-8-22(14-20)29(30,31)32/h4-11,14-15,23,25-26H,12-13,16-18H2,1-3H3,(H,33,36)
InChIKeyISVCKDLMBSSVRW-UHFFFAOYSA-N
MW530.59 g/mol
LogP4.83
Rot. Bonds6

About [3-[8-methoxy-2-methyl-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-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 57242197) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is [3-[8-methoxy-2-methyl-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-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID57242197
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name[3-[8-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCOC1CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)CC2(c3cccc(OC(C)=O)c3)CCN(C)CC12
InChIInChI=1S/C29H33F3N2O4/c1-19(35)38-24-9-5-7-21(15-24)28-12-13-34(2)18-25(28)26(37-3)16-23(17-28)33-27(36)11-10-20-6-4-8-22(14-20)29(30,31)32/h4-11,14-15,23,25-26H,12-13,16-18H2,1-3H3,(H,33,36)
InChIKeyISVCKDLMBSSVRW-UHFFFAOYSA-N
XLogP4.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [3-[8-methoxy-2-methyl-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-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 57242197) is [3-[8-methoxy-2-methyl-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-methyl-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-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is COC1CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)CC2(c3cccc(OC(C)=O)c3)CCN(C)CC12.
What is the InChIKey of [3-[8-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is ISVCKDLMBSSVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-19(35)38-24-9-5-7-21(15-24)28-12-13-34(2)18-25(28)26(37-3)16-23(17-28)33-27(36)11-10-20-6-4-8-22(14-20)29(30,31)32/h4-11,14-15,23,25-26H,12-13,16-18H2,1-3H3,(H,33,36).
What are the key properties of [3-[8-methoxy-2-methyl-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-methyl-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 530.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-methoxy-2-methyl-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 57242197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).