[(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate

C23H25NO4 — CID 146025821

IUPAC[(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
SMILESCCc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C23H25NO4/c1-5-15-11-17-12-19-20-16(9-10-24(19)4)7-6-8-18(20)21(17)23(28-14(3)26)22(15)27-13(2)25/h6-8,11,19H,5,9-10,12H2,1-4H3/t19-/m1/s1
InChIKeyBWRISDCHRCNQPM-LJQANCHMSA-N
MW379.46 g/mol
LogP3.85
Rot. Bonds3

About [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate

[(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate (PubChem CID 146025821) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate.

Molecular Properties

Compound Name[(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
PubChem CID146025821
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
SMILESCCc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C23H25NO4/c1-5-15-11-17-12-19-20-16(9-10-24(19)4)7-6-8-18(20)21(17)23(28-14(3)26)22(15)27-13(2)25/h6-8,11,19H,5,9-10,12H2,1-4H3/t19-/m1/s1
InChIKeyBWRISDCHRCNQPM-LJQANCHMSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.85
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-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The IUPAC name of [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate (CID 146025821) is [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate.
What is the SMILES notation for [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The canonical SMILES for [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate is CCc1cc2c(c(OC(C)=O)c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3.
What is the InChIKey of [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The InChIKey is BWRISDCHRCNQPM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25NO4/c1-5-15-11-17-12-19-20-16(9-10-24(19)4)7-6-8-18(20)21(17)23(28-14(3)26)22(15)27-13(2)25/h6-8,11,19H,5,9-10,12H2,1-4H3/t19-/m1/s1.
What are the key properties of [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
[(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate has a molecular weight of 379.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate is sourced from PubChem (CID 146025821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).