1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione

C17H28N2O3 — CID 66795051

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)N2CCC3CCCCC3C2)C[C@H](C)O1
InChIInChI=1S/C17H28N2O3/c1-12-9-19(10-13(2)22-12)17(21)16(20)18-8-7-14-5-3-4-6-15(14)11-18/h12-15H,3-11H2,1-2H3/t12-,13+,14?,15?
InChIKeyMWCDKLITTBKJPT-DGKWVBSXSA-N
MW308.42 g/mol
LogP1.66
Rot. Bonds

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione (PubChem CID 66795051) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
PubChem CID66795051
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)N2CCC3CCCCC3C2)C[C@H](C)O1
InChIInChI=1S/C17H28N2O3/c1-12-9-19(10-13(2)22-12)17(21)16(20)18-8-7-14-5-3-4-6-15(14)11-18/h12-15H,3-11H2,1-2H3/t12-,13+,14?,15?
InChIKeyMWCDKLITTBKJPT-DGKWVBSXSA-N
XLogP1.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
CID 164644909
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075
1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone
CID 146290513
1-(2,6-dimethylmorpholin-4-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 108503946
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
1-(2,6-dimethylmorpholin-4-yl)propane-1,2-dione
CID 131176238
1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
N-cyclohexyl-2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetamide
CID 108503876
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
cyclohexyl-(2,6-dimethylmorpholin-4-yl)methanone
CID 2915019
1-(2,6-dimethylmorpholin-4-yl)-2-(4-ethylpiperazin-1-yl)ethane-1,2-dione
CID 108504048

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione (CID 66795051) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)N2CCC3CCCCC3C2)C[C@H](C)O1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The InChIKey is MWCDKLITTBKJPT-DGKWVBSXSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12-9-19(10-13(2)22-12)17(21)16(20)18-8-7-14-5-3-4-6-15(14)11-18/h12-15H,3-11H2,1-2H3/t12-,13+,14?,15?.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione has a molecular weight of 308.42 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione is sourced from PubChem (CID 66795051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).