[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C31H35F3N2O5 — CID 70341018

IUPAC[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)/C=C/c3cccc(OC(F)(F)F)c3)CCC2(O)C1
InChIInChI=1S/C31H35F3N2O5/c1-4-16-36-17-15-29(24-8-6-9-26(19-24)40-22(2)37)20-25(13-14-30(29,39)21-36)35(3)28(38)12-11-23-7-5-10-27(18-23)41-31(32,33)34/h4-12,18-19,25,39H,1,13-17,20-21H2,2-3H3/b12-11+
InChIKeySDRSJHCYOOQVCJ-VAWYXSNFSA-N
MW572.62 g/mol
LogP5.10
Rot. Bonds8

About [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70341018) has the molecular formula C31H35F3N2O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
PubChem CID70341018
Molecular FormulaC31H35F3N2O5
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)/C=C/c3cccc(OC(F)(F)F)c3)CCC2(O)C1
InChIInChI=1S/C31H35F3N2O5/c1-4-16-36-17-15-29(24-8-6-9-26(19-24)40-22(2)37)20-25(13-14-30(29,39)21-36)35(3)28(38)12-11-23-7-5-10-27(18-23)41-31(32,33)34/h4-12,18-19,25,39H,1,13-17,20-21H2,2-3H3/b12-11+
InChIKeySDRSJHCYOOQVCJ-VAWYXSNFSA-N
XLogP5.10
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[3-[8a-acetyloxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340533
(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
[3-[8a-hydroxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339893
[3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70340211
[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-6-[3-(3-methoxyphenyl)prop-2-enoyl-methylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336911
[(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339751
[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662167
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 70340384
[3-[(4aS,6R,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57311912
[3-[(6R)-6-benzamido-8a-hydroxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341076
[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662165
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
CID 70341103

Frequently Asked Questions

What is the IUPAC name of [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70341018) is [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)/C=C/c3cccc(OC(F)(F)F)c3)CCC2(O)C1.
What is the InChIKey of [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The InChIKey is SDRSJHCYOOQVCJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H35F3N2O5/c1-4-16-36-17-15-29(24-8-6-9-26(19-24)40-22(2)37)20-25(13-14-30(29,39)21-36)35(3)28(38)12-11-23-7-5-10-27(18-23)41-31(32,33)34/h4-12,18-19,25,39H,1,13-17,20-21H2,2-3H3/b12-11+.
What are the key properties of [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 572.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70341018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).