methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C23H26Cl2N2O5 — CID 46346932

About methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46346932) has the molecular formula C23H26Cl2N2O5 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 46346932
• Molecular Formula: C23H26Cl2N2O5
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.12
• IUPAC Name: methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CCOc1cc2c(cc1OCC)C(CC(=O)OC)N(C(=O)Nc1cc(Cl)ccc1Cl)CC2
• InChI: InChI=1S/C23H26Cl2N2O5/c1-4-31-20-10-14-8-9-27(23(29)26-18-11-15(24)6-7-17(18)25)19(13-22(28)30-3)16(14)12-21(20)32-5-2/h6-7,10-12,19H,4-5,8-9,13H2,1-3H3,(H,26,29)
• InChIKey: AZGHUFIILYJOBI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46346932) is methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1cc2c(cc1OCC)C(CC(=O)OC)N(C(=O)Nc1cc(Cl)ccc1Cl)CC2.

What is the InChIKey of methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is AZGHUFIILYJOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O5/c1-4-31-20-10-14-8-9-27(23(29)26-18-11-15(24)6-7-17(18)25)19(13-22(28)30-3)16(14)12-21(20)32-5-2/h6-7,10-12,19H,4-5,8-9,13H2,1-3H3,(H,26,29).

What are the key properties of methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 481.38 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46346932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).