[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C31H36Cl2N2O5 — CID 67728692

IUPAC[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1
InChIInChI=1S/C31H36Cl2N2O5/c1-5-12-35-13-11-31(23-7-6-8-25(16-23)39-20(2)36)18-24(17-29(26(31)19-35)40-21(3)37)34(4)30(38)15-22-9-10-27(32)28(33)14-22/h5-10,14,16,24,26,29H,1,11-13,15,17-19H2,2-4H3/t24-,26+,29?,31+/m1/s1
InChIKeyATVLQMMPVDLPFZ-JWOGJMGISA-N
MW587.54 g/mol
LogP5.46
Rot. Bonds8

About [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728692) has the molecular formula C31H36Cl2N2O5 and a molecular weight of 587.54 g/mol. Its IUPAC name is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID67728692
Molecular FormulaC31H36Cl2N2O5
Molecular Weight587.54 g/mol
Exact Mass586.20
IUPAC Name[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1
InChIInChI=1S/C31H36Cl2N2O5/c1-5-12-35-13-11-31(23-7-6-8-25(16-23)39-20(2)36)18-24(17-29(26(31)19-35)40-21(3)37)34(4)30(38)15-22-9-10-27(32)28(33)14-22/h5-10,14,16,24,26,29H,1,11-13,15,17-19H2,2-4H3/t24-,26+,29?,31+/m1/s1
InChIKeyATVLQMMPVDLPFZ-JWOGJMGISA-N
XLogP5.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 55.46
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 [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The IUPAC name of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728692) is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.
What is the SMILES notation for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The canonical SMILES for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1.
What is the InChIKey of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is ATVLQMMPVDLPFZ-JWOGJMGISA-N. The full InChI is InChI=1S/C31H36Cl2N2O5/c1-5-12-35-13-11-31(23-7-6-8-25(16-23)39-20(2)36)18-24(17-29(26(31)19-35)40-21(3)37)34(4)30(38)15-22-9-10-27(32)28(33)14-22/h5-10,14,16,24,26,29H,1,11-13,15,17-19H2,2-4H3/t24-,26+,29?,31+/m1/s1.
What are the key properties of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 587.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).