(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

C22H31NO2 — CID 134134844

IUPAC(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCOCCN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C22H31NO2/c1-25-13-12-23-11-10-17-15-21(24)19(14-16-6-3-2-4-7-16)18-8-5-9-20(23)22(17)18/h2-4,6-7,17-20,22H,5,8-15H2,1H3/t17-,18+,19+,20+,22+/m0/s1
InChIKeySWGQUHGWQUPGLK-SXEONFLVSA-N
MW341.49 g/mol
LogP3.57
Rot. Bonds5

About (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (PubChem CID 134134844) has the molecular formula C22H31NO2 and a molecular weight of 341.49 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
PubChem CID134134844
Molecular FormulaC22H31NO2
Molecular Weight341.49 g/mol
Exact Mass341.24
IUPAC Name(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCOCCN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C22H31NO2/c1-25-13-12-23-11-10-17-15-21(24)19(14-16-6-3-2-4-7-16)18-8-5-9-20(23)22(17)18/h2-4,6-7,17-20,22H,5,8-15H2,1H3/t17-,18+,19+,20+,22+/m0/s1
InChIKeySWGQUHGWQUPGLK-SXEONFLVSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one 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 (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The IUPAC name of (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (CID 134134844) is (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.
What is the SMILES notation for (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The canonical SMILES for (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is COCCN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23.
What is the InChIKey of (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The InChIKey is SWGQUHGWQUPGLK-SXEONFLVSA-N. The full InChI is InChI=1S/C22H31NO2/c1-25-13-12-23-11-10-17-15-21(24)19(14-16-6-3-2-4-7-16)18-8-5-9-20(23)22(17)18/h2-4,6-7,17-20,22H,5,8-15H2,1H3/t17-,18+,19+,20+,22+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one has a molecular weight of 341.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is sourced from PubChem (CID 134134844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).