1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride

C31H46ClN3O5 — CID 16682457

About 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride

1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 16682457) has the molecular formula C31H46ClN3O5 and a molecular weight of 576.18 g/mol. Its IUPAC name is 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride
• PubChem CID: 16682457
• Molecular Formula: C31H46ClN3O5
• Molecular Weight: 576.18 g/mol
• Exact Mass: 575.31
• IUPAC Name: 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride
• SMILES: CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)CN2CCN(C)CC2)cc1OCC.Cl
• InChI: InChI=1S/C31H45N3O5.ClH/c1-6-36-27-11-10-23(19-28(27)37-7-2)18-26-25-21-30(39-9-4)29(38-8-3)20-24(25)12-13-34(26)31(35)22-33-16-14-32(5)15-17-33;/h10-11,19-21,26H,6-9,12-18,22H2,1-5H3;1H
• InChIKey: AXRXXMALSKFYMU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 63.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.18
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methylpiperazin-1-yl)ethanone;hydrochloride?

The IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride (CID 16682457) is 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

What is the SMILES notation for 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride?

The canonical SMILES for 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride is CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)CN2CCN(C)CC2)cc1OCC.Cl.

What is the InChIKey of 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride?

The InChIKey is AXRXXMALSKFYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5.ClH/c1-6-36-27-11-10-23(19-28(27)37-7-2)18-26-25-21-30(39-9-4)29(38-8-3)20-24(25)12-13-34(26)31(35)22-33-16-14-32(5)15-17-33;/h10-11,19-21,26H,6-9,12-18,22H2,1-5H3;1H.

What are the key properties of 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride?

1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 576.18 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 16682457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).