[(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate

C23H25NO4 — CID 3033200

IUPAC[(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
SMILESCCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
InChIInChI=1S/C23H25NO4/c1-4-11-24-12-10-16-6-5-7-18-21(16)19(24)13-17-8-9-20(27-14(2)25)23(22(17)18)28-15(3)26/h5-9,19H,4,10-13H2,1-3H3/t19-/m1/s1
InChIKeyXIUGOOSNVROHDP-LJQANCHMSA-N
MW379.46 g/mol
LogP4.07
Rot. Bonds4

About [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate

[(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate (PubChem CID 3033200) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate.

Molecular Properties

Compound Name[(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
PubChem CID3033200
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
SMILESCCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
InChIInChI=1S/C23H25NO4/c1-4-11-24-12-10-16-6-5-7-18-21(16)19(24)13-17-8-9-20(27-14(2)25)23(22(17)18)28-15(3)26/h5-9,19H,4,10-13H2,1-3H3/t19-/m1/s1
InChIKeyXIUGOOSNVROHDP-LJQANCHMSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The IUPAC name of [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate (CID 3033200) is [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate.
What is the SMILES notation for [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The canonical SMILES for [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate is CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3.
What is the InChIKey of [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The InChIKey is XIUGOOSNVROHDP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25NO4/c1-4-11-24-12-10-16-6-5-7-18-21(16)19(24)13-17-8-9-20(27-14(2)25)23(22(17)18)28-15(3)26/h5-9,19H,4,10-13H2,1-3H3/t19-/m1/s1.
What are the key properties of [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
[(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate has a molecular weight of 379.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-11-acetyloxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate is sourced from PubChem (CID 3033200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).