1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone

C36H47FN3O5+ — CID 3622742

IUPAC1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OCC
InChIInChI=1S/C36H46FN3O5/c1-5-42-32-14-9-26(22-33(32)43-6-2)21-31-30-24-35(45-8-4)34(44-7-3)23-27(30)15-16-40(31)36(41)25-38-17-19-39(20-18-38)29-12-10-28(37)11-13-29/h9-14,22-24,31H,5-8,15-21,25H2,1-4H3/p+1
InChIKeyRJGJXEXPZDTRON-UHFFFAOYSA-O
MW620.79 g/mol
LogP4.49
Rot. Bonds13

About 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone

1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 3622742) has the molecular formula C36H47FN3O5+ and a molecular weight of 620.79 g/mol. Its IUPAC name is 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID3622742
Molecular FormulaC36H47FN3O5+
Molecular Weight620.79 g/mol
Exact Mass620.35
IUPAC Name1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OCC
InChIInChI=1S/C36H46FN3O5/c1-5-42-32-14-9-26(22-33(32)43-6-2)21-31-30-24-35(45-8-4)34(44-7-3)23-27(30)15-16-40(31)36(41)25-38-17-19-39(20-18-38)29-12-10-28(37)11-13-29/h9-14,22-24,31H,5-8,15-21,25H2,1-4H3/p+1
InChIKeyRJGJXEXPZDTRON-UHFFFAOYSA-O
XLogP4.49
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.79
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone (CID 3622742) is 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone is CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1OCC.
What is the InChIKey of 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is RJGJXEXPZDTRON-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46FN3O5/c1-5-42-32-14-9-26(22-33(32)43-6-2)21-31-30-24-35(45-8-4)34(44-7-3)23-27(30)15-16-40(31)36(41)25-38-17-19-39(20-18-38)29-12-10-28(37)11-13-29/h9-14,22-24,31H,5-8,15-21,25H2,1-4H3/p+1.
What are the key properties of 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 620.79 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 3622742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).