[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C30H36N2O5 — CID 19071930

IUPAC[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)c3ccccc3)CC(OC(C)=O)C2C1
InChIInChI=1S/C30H36N2O5/c1-5-15-32-16-14-30(24-12-9-13-26(17-24)36-21(2)33)19-25(18-28(27(30)20-32)37-22(3)34)31(4)29(35)23-10-7-6-8-11-23/h5-13,17,25,27-28H,1,14-16,18-20H2,2-4H3
InChIKeyRYXSJVOKBFMRQE-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.22
Rot. Bonds7

About [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 19071930) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

Compound Name[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID19071930
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)c3ccccc3)CC(OC(C)=O)C2C1
InChIInChI=1S/C30H36N2O5/c1-5-15-32-16-14-30(24-12-9-13-26(17-24)36-21(2)33)19-25(18-28(27(30)20-32)37-22(3)34)31(4)29(35)23-10-7-6-8-11-23/h5-13,17,25,27-28H,1,14-16,18-20H2,2-4H3
InChIKeyRYXSJVOKBFMRQE-UHFFFAOYSA-N
XLogP4.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The IUPAC name of [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 19071930) is [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.
What is the SMILES notation for [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The canonical SMILES for [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(N(C)C(=O)c3ccccc3)CC(OC(C)=O)C2C1.
What is the InChIKey of [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is RYXSJVOKBFMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-5-15-32-16-14-30(24-12-9-13-26(17-24)36-21(2)33)19-25(18-28(27(30)20-32)37-22(3)34)31(4)29(35)23-10-7-6-8-11-23/h5-13,17,25,27-28H,1,14-16,18-20H2,2-4H3.
What are the key properties of [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 504.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 19071930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).