ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C25H32N2O5 — CID 46276404

About ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46276404) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 46276404
• Molecular Formula: C25H32N2O5
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.23
• IUPAC Name: ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C25H32N2O5/c1-6-32-24(29)14-20-19-13-22(31-5)21(30-4)12-18(19)10-11-27(20)15-23(28)26-25-16(2)8-7-9-17(25)3/h7-9,12-13,20H,6,10-11,14-15H2,1-5H3,(H,26,28)
• InChIKey: RXRKMICGANRBOD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46276404) is ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1c(C)cccc1C.

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

The InChIKey is RXRKMICGANRBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-6-32-24(29)14-20-19-13-22(31-5)21(30-4)12-18(19)10-11-27(20)15-23(28)26-25-16(2)8-7-9-17(25)3/h7-9,12-13,20H,6,10-11,14-15H2,1-5H3,(H,26,28).

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

ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 440.54 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46276404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).