N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C56H79ClF3N5O7 — CID 159427675

About N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 159427675) has the molecular formula C56H79ClF3N5O7 and a molecular weight of 1026.72 g/mol. Its IUPAC name is N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 159427675
• Molecular Formula: C56H79ClF3N5O7
• Molecular Weight: 1026.72 g/mol
• Exact Mass: 1025.56
• IUPAC Name: N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CC(C)C(=O)Cl.CCN(CC)CC.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(C)C)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C
• InChI: InChI=1S/C24H32N2O3.C22H25F3N2O3.C6H15N.C4H7ClO/c1-15(2)23-20-9-8-19(13-18(20)11-12-26(23)24(27)16(3)4)29-14-21-22(28-6)10-7-17(5)25-21;1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25;1-4-7(5-2)6-3;1-3(2)4(5)6/h7-10,13,15-16,23H,11-12,14H2,1-6H3;5-8,11,13,20H,9-10,12H2,1-4H3;4-6H2,1-3H3;3H,1-2H3/t23-;20-;;/m00../s1
• InChIKey: LQONKQQFXDXCGJ-YUYWYCADSA-N
• XLogP: 12.09
• TPSA: 123.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.72
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 159427675) is N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)C(=O)Cl.CCN(CC)CC.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(C)C)[C@H]2C(C)C.COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)[C@H]2C(C)C.

What is the InChIKey of N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is LQONKQQFXDXCGJ-YUYWYCADSA-N. The full InChI is InChI=1S/C24H32N2O3.C22H25F3N2O3.C6H15N.C4H7ClO/c1-15(2)23-20-9-8-19(13-18(20)11-12-26(23)24(27)16(3)4)29-14-21-22(28-6)10-7-17(5)25-21;1-13(2)20-17-7-6-16(30-12-18-19(29-4)8-5-14(3)26-18)11-15(17)9-10-27(20)21(28)22(23,24)25;1-4-7(5-2)6-3;1-3(2)4(5)6/h7-10,13,15-16,23H,11-12,14H2,1-6H3;5-8,11,13,20H,9-10,12H2,1-4H3;4-6H2,1-3H3;3H,1-2H3/t23-;20-;;/m00../s1.

What are the key properties of N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 1026.72 g/mol, XLogP of 12.09, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;2-methylpropanoyl chloride;2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 159427675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).