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

C18H28N2O3 — CID 66794160

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
SMILESC[C@@H]1CN(C(=O)CC(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C18H28N2O3/c1-13-10-20(11-14(2)23-13)18(22)9-17(21)19-8-7-15-5-3-4-6-16(15)12-19/h6,13-15H,3-5,7-12H2,1-2H3/t13-,14+,15?
InChIKeyOGSDKHQEXBNAGJ-YIONKMFJSA-N
MW320.43 g/mol
LogP1.97
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione (PubChem CID 66794160) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
PubChem CID66794160
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
SMILESC[C@@H]1CN(C(=O)CC(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C18H28N2O3/c1-13-10-20(11-14(2)23-13)18(22)9-17(21)19-8-7-15-5-3-4-6-16(15)12-19/h6,13-15H,3-5,7-12H2,1-2H3/t13-,14+,15?
InChIKeyOGSDKHQEXBNAGJ-YIONKMFJSA-N
XLogP1.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 66794205
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
CID 66794217
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 66794288
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-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
CID 66794388
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione
CID 66794448
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 66794748
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66795052
4-[3-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)propanoyl]morpholine
CID 42244427
Cyclohex-3-en-1-yl-[3-(morpholine-4-carbonyl)piperidin-1-yl]methanone
CID 47018598
3-(2-Azaspiro[5.5]undec-9-en-2-yl)-1-morpholin-4-ylpropan-1-one
CID 56790729

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione?
The IUPAC name of 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) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione is C[C@@H]1CN(C(=O)CC(=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)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione?
The InChIKey is OGSDKHQEXBNAGJ-YIONKMFJSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-10-20(11-14(2)23-13)18(22)9-17(21)19-8-7-15-5-3-4-6-16(15)12-19/h6,13-15H,3-5,7-12H2,1-2H3/t13-,14+,15?.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione has a molecular weight of 320.43 g/mol, XLogP of 1.97, 2 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)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione is sourced from PubChem (CID 66794160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).