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

C20H32N2O3 — CID 66794974

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione
SMILESC[C@@H]1CN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C20H32N2O3/c1-15-12-22(13-16(2)25-15)20(24)9-5-8-19(23)21-11-10-17-6-3-4-7-18(17)14-21/h7,15-17H,3-6,8-14H2,1-2H3/t15-,16+,17?
InChIKeyWATDCIAPNCYPBV-SJPCQFCGSA-N
MW348.49 g/mol
LogP2.75
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione (PubChem CID 66794974) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione
PubChem CID66794974
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione
SMILESC[C@@H]1CN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C20H32N2O3/c1-15-12-22(13-16(2)25-15)20(24)9-5-8-19(23)21-11-10-17-6-3-4-7-18(17)14-21/h7,15-17H,3-6,8-14H2,1-2H3/t15-,16+,17?
InChIKeyWATDCIAPNCYPBV-SJPCQFCGSA-N
XLogP2.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 24747515
2-Butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 73758328
4-[3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)propanoyl]morpholine
CID 25365428
2-(cyclohexen-1-yl)-1-[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethanone
CID 45227699
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794131
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
1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione
CID 66794168
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794251
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)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794548
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
CID 66794737
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione
CID 66794814

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
The IUPAC name of 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) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione is C[C@@H]1CN(C(=O)CCCC(=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)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
The InChIKey is WATDCIAPNCYPBV-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15-12-22(13-16(2)25-15)20(24)9-5-8-19(23)21-11-10-17-6-3-4-7-18(17)14-21/h7,15-17H,3-6,8-14H2,1-2H3/t15-,16+,17?.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione has a molecular weight of 348.49 g/mol, XLogP of 2.75, 4 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)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione is sourced from PubChem (CID 66794974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).