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

C22H24Cl2N2O5 — CID 46347001

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

2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 46347001) has the molecular formula C22H24Cl2N2O5 and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 46347001
• Molecular Formula: C22H24Cl2N2O5
• Molecular Weight: 467.35 g/mol
• Exact Mass: 466.11
• IUPAC Name: 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: CCOc1cc2c(cc1OCC)C(CC(=O)O)N(C(=O)Nc1cc(Cl)ccc1Cl)CC2
• InChI: InChI=1S/C22H24Cl2N2O5/c1-3-30-19-9-13-7-8-26(22(29)25-17-10-14(23)5-6-16(17)24)18(12-21(27)28)15(13)11-20(19)31-4-2/h5-6,9-11,18H,3-4,7-8,12H2,1-2H3,(H,25,29)(H,27,28)
• InChIKey: GKBDUCGRWBYNCT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.35
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 46347001) is 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

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

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

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

The InChIKey is GKBDUCGRWBYNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5/c1-3-30-19-9-13-7-8-26(22(29)25-17-10-14(23)5-6-16(17)24)18(12-21(27)28)15(13)11-20(19)31-4-2/h5-6,9-11,18H,3-4,7-8,12H2,1-2H3,(H,25,29)(H,27,28).

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

2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 467.35 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,5-dichlorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 46347001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).