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

C17H26N2O3 — CID 66795052

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C17H26N2O3/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/h6,12-14H,3-5,7-11H2,1-2H3/t12-,13+,14?
InChIKeyCPZLUCMMKQSTFG-PBWFPOADSA-N
MW306.41 g/mol
LogP1.58
Rot. Bonds

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione (PubChem CID 66795052) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
PubChem CID66795052
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C17H26N2O3/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/h6,12-14H,3-5,7-11H2,1-2H3/t12-,13+,14?
InChIKeyCPZLUCMMKQSTFG-PBWFPOADSA-N
XLogP1.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
CID 66794160
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 66794203
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione
CID 66794361
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66794455
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 66794511
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-piperidin-1-ylethane-1,2-dione
CID 66794754
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 66794856
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione
CID 66794974
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 66795086
1,2-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)ethane-1,2-dione
CID 66795373
1-[4-[1-(Cyclohexen-1-yl)ethyl]piperidin-1-yl]-2-[4-(6-methoxycyclohex-2-en-1-yl)piperazin-1-yl]ethanone
CID 68200845
Ethyl 2-[4-[[4-(2-cyclohexylideneacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
CID 176578056

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione (CID 66795052) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The InChIKey is CPZLUCMMKQSTFG-PBWFPOADSA-N. The full InChI is InChI=1S/C17H26N2O3/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/h6,12-14H,3-5,7-11H2,1-2H3/t12-,13+,14?.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione has a molecular weight of 306.41 g/mol, XLogP of 1.58, 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-hexahydro-1H-isoquinolin-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione is sourced from PubChem (CID 66795052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).