[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C33H37F3N2O5 — CID 67728520

IUPAC[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C33H37F3N2O5/c1-21(39)42-28-8-4-6-25(16-28)32-13-14-38(19-24-9-10-24)20-29(32)30(43-22(2)40)17-27(18-32)37-31(41)12-11-23-5-3-7-26(15-23)33(34,35)36/h3-8,11-12,15-16,24,27,29-30H,9-10,13-14,17-20H2,1-2H3,(H,37,41)/b12-11+
InChIKeyJERRIRRFZIQQAJ-VAWYXSNFSA-N
MW598.66 g/mol
LogP5.52
Rot. Bonds8

About [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728520) has the molecular formula C33H37F3N2O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

Compound Name[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID67728520
Molecular FormulaC33H37F3N2O5
Molecular Weight598.66 g/mol
Exact Mass598.27
IUPAC Name[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C33H37F3N2O5/c1-21(39)42-28-8-4-6-25(16-28)32-13-14-38(19-24-9-10-24)20-29(32)30(43-22(2)40)17-27(18-32)37-31(41)12-11-23-5-3-7-26(15-23)33(34,35)36/h3-8,11-12,15-16,24,27,29-30H,9-10,13-14,17-20H2,1-2H3,(H,37,41)/b12-11+
InChIKeyJERRIRRFZIQQAJ-VAWYXSNFSA-N
XLogP5.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The IUPAC name of [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728520) is [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.
What is the SMILES notation for [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The canonical SMILES for [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(OC(C)=O)CC(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)C3)c1.
What is the InChIKey of [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is JERRIRRFZIQQAJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C33H37F3N2O5/c1-21(39)42-28-8-4-6-25(16-28)32-13-14-38(19-24-9-10-24)20-29(32)30(43-22(2)40)17-27(18-32)37-31(41)12-11-23-5-3-7-26(15-23)33(34,35)36/h3-8,11-12,15-16,24,27,29-30H,9-10,13-14,17-20H2,1-2H3,(H,37,41)/b12-11+.
What are the key properties of [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 598.66 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).