1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one

C21H31N3O4 — CID 51226432

About 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 51226432) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
• PubChem CID: 51226432
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CN1CCN(C(=O)C(C)C)CC1)CC2
• InChI: InChI=1S/C21H31N3O4/c1-15(2)21(26)23-9-7-22(8-10-23)14-20(25)24-6-5-16-11-18(27-3)19(28-4)12-17(16)13-24/h11-12,15H,5-10,13-14H2,1-4H3
• InChIKey: DJJFFNMUWHDJFW-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one (CID 51226432) is 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one is COc1cc2c(cc1OC)CN(C(=O)CN1CCN(C(=O)C(C)C)CC1)CC2.

What is the InChIKey of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?

The InChIKey is DJJFFNMUWHDJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15(2)21(26)23-9-7-22(8-10-23)14-20(25)24-6-5-16-11-18(27-3)19(28-4)12-17(16)13-24/h11-12,15H,5-10,13-14H2,1-4H3.

What are the key properties of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?

1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 389.50 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 51226432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).