(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

C30H35F3N2O4 — CID 70336940

IUPAC(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CCN1CCC2(c3cccc(O)c3)CC(N(C)C(=O)/C=C/c3cccc(OC(F)(F)F)c3)CCC2(OC)C1
InChIInChI=1S/C30H35F3N2O4/c1-4-16-35-17-15-28(23-8-6-9-25(36)19-23)20-24(13-14-29(28,21-35)38-3)34(2)27(37)12-11-22-7-5-10-26(18-22)39-30(31,32)33/h4-12,18-19,24,36H,1,13-17,20-21H2,2-3H3/b12-11+
InChIKeyYXLVJVUBSNESIV-VAWYXSNFSA-N
MW544.61 g/mol
LogP5.53
Rot. Bonds8

About (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 70336940) has the molecular formula C30H35F3N2O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID70336940
Molecular FormulaC30H35F3N2O4
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Name(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CCN1CCC2(c3cccc(O)c3)CC(N(C)C(=O)/C=C/c3cccc(OC(F)(F)F)c3)CCC2(OC)C1
InChIInChI=1S/C30H35F3N2O4/c1-4-16-35-17-15-28(23-8-6-9-25(36)19-23)20-24(13-14-29(28,21-35)38-3)34(2)27(37)12-11-22-7-5-10-26(18-22)39-30(31,32)33/h4-12,18-19,24,36H,1,13-17,20-21H2,2-3H3/b12-11+
InChIKeyYXLVJVUBSNESIV-VAWYXSNFSA-N
XLogP5.53
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 70336940) is (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is C=CCN1CCC2(c3cccc(O)c3)CC(N(C)C(=O)/C=C/c3cccc(OC(F)(F)F)c3)CCC2(OC)C1.
What is the InChIKey of (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is YXLVJVUBSNESIV-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H35F3N2O4/c1-4-16-35-17-15-28(23-8-6-9-25(36)19-23)20-24(13-14-29(28,21-35)38-3)34(2)27(37)12-11-22-7-5-10-26(18-22)39-30(31,32)33/h4-12,18-19,24,36H,1,13-17,20-21H2,2-3H3/b12-11+.
What are the key properties of (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 544.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 70336940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).