[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C31H36N2O6 — CID 57086173

IUPAC[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-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(NC(=O)C=Cc3cccc(O)c3)CCC2(OC(C)=O)C1
InChIInChI=1S/C31H36N2O6/c1-4-16-33-17-15-30(25-8-6-10-28(19-25)38-22(2)34)20-26(13-14-31(30,21-33)39-23(3)35)32-29(37)12-11-24-7-5-9-27(36)18-24/h4-12,18-19,26,36H,1,13-17,20-21H2,2-3H3,(H,32,37)
InChIKeyDBWBJGUFMMKBSS-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.13
Rot. Bonds8

About [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 57086173) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
PubChem CID57086173
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-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(NC(=O)C=Cc3cccc(O)c3)CCC2(OC(C)=O)C1
InChIInChI=1S/C31H36N2O6/c1-4-16-33-17-15-30(25-8-6-10-28(19-25)38-22(2)34)20-26(13-14-31(30,21-33)39-23(3)35)32-29(37)12-11-24-7-5-9-27(36)18-24/h4-12,18-19,26,36H,1,13-17,20-21H2,2-3H3,(H,32,37)
InChIKeyDBWBJGUFMMKBSS-UHFFFAOYSA-N
XLogP4.13
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 57086173) is [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-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-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-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(NC(=O)C=Cc3cccc(O)c3)CCC2(OC(C)=O)C1.
What is the InChIKey of [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The InChIKey is DBWBJGUFMMKBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-4-16-33-17-15-30(25-8-6-10-28(19-25)38-22(2)34)20-26(13-14-31(30,21-33)39-23(3)35)32-29(37)12-11-24-7-5-9-27(36)18-24/h4-12,18-19,26,36H,1,13-17,20-21H2,2-3H3,(H,32,37).
What are the key properties of [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 532.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 57086173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).