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

C30H31F3N2O4 — CID 18661957

IUPAC[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1
InChIInChI=1S/C30H31F3N2O4/c1-3-16-35-17-15-28(24-5-4-6-26(37)18-24)19-25(13-14-29(28,20-35)39-21(2)36)34-27(38)12-9-22-7-10-23(11-8-22)30(31,32)33/h3-8,10-11,18,25,37H,1,13-17,19-20H2,2H3,(H,34,38)/t25-,28+,29+/m1/s1
InChIKeyCNLZUPGBWNTDOF-IGBKUBFESA-N
MW540.58 g/mol
LogP4.56
Rot. Bonds5

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

[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 18661957) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID18661957
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1
InChIInChI=1S/C30H31F3N2O4/c1-3-16-35-17-15-28(24-5-4-6-26(37)18-24)19-25(13-14-29(28,20-35)39-21(2)36)34-27(38)12-9-22-7-10-23(11-8-22)30(31,32)33/h3-8,10-11,18,25,37H,1,13-17,19-20H2,2H3,(H,34,38)/t25-,28+,29+/m1/s1
InChIKeyCNLZUPGBWNTDOF-IGBKUBFESA-N
XLogP4.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
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,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-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,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 18661957) is [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)C#Cc3ccc(C(F)(F)F)cc3)CC[C@]2(OC(C)=O)C1.
What is the InChIKey of [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is CNLZUPGBWNTDOF-IGBKUBFESA-N. The full InChI is InChI=1S/C30H31F3N2O4/c1-3-16-35-17-15-28(24-5-4-6-26(37)18-24)19-25(13-14-29(28,20-35)39-21(2)36)34-27(38)12-9-22-7-10-23(11-8-22)30(31,32)33/h3-8,10-11,18,25,37H,1,13-17,19-20H2,2H3,(H,34,38)/t25-,28+,29+/m1/s1.
What are the key properties of [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 540.58 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 18661957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).