2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid

C29H27N2O6+ — CID 54328143

About 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid

2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid (PubChem CID 54328143) has the molecular formula C29H27N2O6+ and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid
• PubChem CID: 54328143
• Molecular Formula: C29H27N2O6+
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid
• SMILES: O=C(O)C1Cc2ccccc2C[N+]1(OCCc1coc(-c2ccccc2)n1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H26N2O6/c32-28(33)26-17-23-13-7-8-14-24(23)18-31(26,29(34)36-19-21-9-3-1-4-10-21)37-16-15-25-20-35-27(30-25)22-11-5-2-6-12-22/h1-14,20,26H,15-19H2/p+1
• InChIKey: BBMSXASEXRPZQT-UHFFFAOYSA-O
• XLogP: 5.18
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid?

The IUPAC name of 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid (CID 54328143) is 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid.

What is the SMILES notation for 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid?

The canonical SMILES for 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid is O=C(O)C1Cc2ccccc2C[N+]1(OCCc1coc(-c2ccccc2)n1)C(=O)OCc1ccccc1.

What is the InChIKey of 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid?

The InChIKey is BBMSXASEXRPZQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N2O6/c32-28(33)26-17-23-13-7-8-14-24(23)18-31(26,29(34)36-19-21-9-3-1-4-10-21)37-16-15-25-20-35-27(30-25)22-11-5-2-6-12-22/h1-14,20,26H,15-19H2/p+1.

What are the key properties of 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid?

2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxycarbonyl-2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-ium-3-carboxylic acid is sourced from PubChem (CID 54328143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).