[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate

C22H25NO3 — CID 25181482

IUPAC[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate
SMILESCCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIInChI=1S/C22H25NO3/c1-4-9-23-10-8-16-11-17(25-3)13-18-21(16)19(23)12-15-6-5-7-20(22(15)18)26-14(2)24/h5-7,11,13,19H,4,8-10,12H2,1-3H3/t19-/m1/s1
InChIKeyICIICPHBNXIOKJ-LJQANCHMSA-N
MW351.45 g/mol
LogP4.15
Rot. Bonds4

About [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate

[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate (PubChem CID 25181482) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate.

Molecular Properties

Compound Name[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate
PubChem CID25181482
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate
SMILESCCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIInChI=1S/C22H25NO3/c1-4-9-23-10-8-16-11-17(25-3)13-18-21(16)19(23)12-15-6-5-7-20(22(15)18)26-14(2)24/h5-7,11,13,19H,4,8-10,12H2,1-3H3/t19-/m1/s1
InChIKeyICIICPHBNXIOKJ-LJQANCHMSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate?
The IUPAC name of [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate (CID 25181482) is [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate.
What is the SMILES notation for [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate?
The canonical SMILES for [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate is CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3.
What is the InChIKey of [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate?
The InChIKey is ICIICPHBNXIOKJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-9-23-10-8-16-11-17(25-3)13-18-21(16)19(23)12-15-6-5-7-20(22(15)18)26-14(2)24/h5-7,11,13,19H,4,8-10,12H2,1-3H3/t19-/m1/s1.
What are the key properties of [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate?
[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate has a molecular weight of 351.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate is sourced from PubChem (CID 25181482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).