[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C31H33F3N2O4 — CID 18661983

IUPAC[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1
InChIInChI=1S/C31H33F3N2O4/c1-4-17-36-18-16-29(25-6-5-7-27(38)19-25)20-26(14-15-30(29,21-36)40-22(2)37)35(3)28(39)13-10-23-8-11-24(12-9-23)31(32,33)34/h4-9,11-12,19,26,38H,1,14-18,20-21H2,2-3H3/t26-,29-,30-/m0/s1
InChIKeyDOBOURMEELJUND-NSGJQZOKSA-N
MW554.61 g/mol
LogP4.91
Rot. Bonds5

About [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 18661983) has the molecular formula C31H33F3N2O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID18661983
Molecular FormulaC31H33F3N2O4
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Name[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1
InChIInChI=1S/C31H33F3N2O4/c1-4-17-36-18-16-29(25-6-5-7-27(38)19-25)20-26(14-15-30(29,21-36)40-22(2)37)35(3)28(39)13-10-23-8-11-24(12-9-23)31(32,33)34/h4-9,11-12,19,26,38H,1,14-18,20-21H2,2-3H3/t26-,29-,30-/m0/s1
InChIKeyDOBOURMEELJUND-NSGJQZOKSA-N
XLogP4.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 18661983) is [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1.
What is the InChIKey of [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is DOBOURMEELJUND-NSGJQZOKSA-N. The full InChI is InChI=1S/C31H33F3N2O4/c1-4-17-36-18-16-29(25-6-5-7-27(38)19-25)20-26(14-15-30(29,21-36)40-22(2)37)35(3)28(39)13-10-23-8-11-24(12-9-23)31(32,33)34/h4-9,11-12,19,26,38H,1,14-18,20-21H2,2-3H3/t26-,29-,30-/m0/s1.
What are the key properties of [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 554.61 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 18661983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).