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

C19H30N2O3 — CID 66794361

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione
SMILESC[C@@H]1CN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C19H30N2O3/c1-14-11-21(12-15(2)24-14)19(23)8-7-18(22)20-10-9-16-5-3-4-6-17(16)13-20/h6,14-16H,3-5,7-13H2,1-2H3/t14-,15+,16?
InChIKeyYVVRFHFKKQHHMD-XYPWUTKMSA-N
MW334.46 g/mol
LogP2.36
Rot. Bonds3

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione (PubChem CID 66794361) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione
PubChem CID66794361
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione
SMILESC[C@@H]1CN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)C[C@H](C)O1
InChIInChI=1S/C19H30N2O3/c1-14-11-21(12-15(2)24-14)19(23)8-7-18(22)20-10-9-16-5-3-4-6-17(16)13-20/h6,14-16H,3-5,7-13H2,1-2H3/t14-,15+,16?
InChIKeyYVVRFHFKKQHHMD-XYPWUTKMSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.36
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)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-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
N-(cyclohex-3-en-1-ylmethyl)-N-methyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
CID 119034657
2-Butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 73758328
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)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
CID 66794486
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 66794585
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione
CID 66794775
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
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 66795193
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3-methylpiperidin-1-yl)butane-1,4-dione
CID 66795214
(4aS,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 70839809

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione?
The IUPAC name of 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) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione is C[C@@H]1CN(C(=O)CCC(=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)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione?
The InChIKey is YVVRFHFKKQHHMD-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-14-11-21(12-15(2)24-14)19(23)8-7-18(22)20-10-9-16-5-3-4-6-17(16)13-20/h6,14-16H,3-5,7-13H2,1-2H3/t14-,15+,16?.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione has a molecular weight of 334.46 g/mol, XLogP of 2.36, 3 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)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butane-1,4-dione is sourced from PubChem (CID 66794361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).