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

C23H27NO2 — CID 25141414

IUPAC[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate
SMILESCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIInChI=1S/C23H27NO2/c1-3-7-21(25)26-20-11-6-9-17-15-19-22-16(12-14-24(19)13-4-2)8-5-10-18(22)23(17)20/h5-6,8-11,19H,3-4,7,12-15H2,1-2H3/t19-/m1/s1
InChIKeyPSFOXKHONDMYHK-LJQANCHMSA-N
MW349.47 g/mol
LogP4.92
Rot. Bonds5

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

[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate (PubChem CID 25141414) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate.

Molecular Properties

Compound Name[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate
PubChem CID25141414
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate
SMILESCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIInChI=1S/C23H27NO2/c1-3-7-21(25)26-20-11-6-9-17-15-19-22-16(12-14-24(19)13-4-2)8-5-10-18(22)23(17)20/h5-6,8-11,19H,3-4,7,12-15H2,1-2H3/t19-/m1/s1
InChIKeyPSFOXKHONDMYHK-LJQANCHMSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate?
The IUPAC name of [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate (CID 25141414) is [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate.
What is the SMILES notation for [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate?
The canonical SMILES for [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate is CCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3.
What is the InChIKey of [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate?
The InChIKey is PSFOXKHONDMYHK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-7-21(25)26-20-11-6-9-17-15-19-22-16(12-14-24(19)13-4-2)8-5-10-18(22)23(17)20/h5-6,8-11,19H,3-4,7,12-15H2,1-2H3/t19-/m1/s1.
What are the key properties of [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate?
[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate has a molecular weight of 349.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate is sourced from PubChem (CID 25141414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).