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

C32H37F3N2O4 — CID 57299406

IUPAC[3-[2-(cyclopropylmethyl)-8-methoxy-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(CC3CC3)CC12
InChIInChI=1S/C32H37F3N2O4/c1-21(38)41-27-8-4-6-24(16-27)31-13-14-37(19-23-9-10-23)20-28(31)29(40-2)17-26(18-31)36-30(39)12-11-22-5-3-7-25(15-22)32(33,34)35/h3-8,11-12,15-16,23,26,28-29H,9-10,13-14,17-20H2,1-2H3,(H,36,39)
InChIKeyYALLKYZADASAAN-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.61
Rot. Bonds8

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

[3-[2-(cyclopropylmethyl)-8-methoxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 57299406) has the molecular formula C32H37F3N2O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is [3-[2-(cyclopropylmethyl)-8-methoxy-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-[2-(cyclopropylmethyl)-8-methoxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID57299406
Molecular FormulaC32H37F3N2O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name[3-[2-(cyclopropylmethyl)-8-methoxy-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(CC3CC3)CC12
InChIInChI=1S/C32H37F3N2O4/c1-21(38)41-27-8-4-6-24(16-27)31-13-14-37(19-23-9-10-23)20-28(31)29(40-2)17-26(18-31)36-30(39)12-11-22-5-3-7-25(15-22)32(33,34)35/h3-8,11-12,15-16,23,26,28-29H,9-10,13-14,17-20H2,1-2H3,(H,36,39)
InChIKeyYALLKYZADASAAN-UHFFFAOYSA-N
XLogP5.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.61
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(cyclopropylmethyl)-8-methoxy-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-[2-(cyclopropylmethyl)-8-methoxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 57299406) is [3-[2-(cyclopropylmethyl)-8-methoxy-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-[2-(cyclopropylmethyl)-8-methoxy-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-[2-(cyclopropylmethyl)-8-methoxy-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(CC3CC3)CC12.
What is the InChIKey of [3-[2-(cyclopropylmethyl)-8-methoxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is YALLKYZADASAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4/c1-21(38)41-27-8-4-6-24(16-27)31-13-14-37(19-23-9-10-23)20-28(31)29(40-2)17-26(18-31)36-30(39)12-11-22-5-3-7-25(15-22)32(33,34)35/h3-8,11-12,15-16,23,26,28-29H,9-10,13-14,17-20H2,1-2H3,(H,36,39).
What are the key properties of [3-[2-(cyclopropylmethyl)-8-methoxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[2-(cyclopropylmethyl)-8-methoxy-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 570.65 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(cyclopropylmethyl)-8-methoxy-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 57299406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).