2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid

C27H34N2O8S — CID 70024856

About 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid

2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid (PubChem CID 70024856) has the molecular formula C27H34N2O8S and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid
• PubChem CID: 70024856
• Molecular Formula: C27H34N2O8S
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)C(C(=O)O)N(CC(C)(C)C)CC2.O=S(=O)(O)O
• InChI: InChI=1S/C27H32N2O4.H2O4S/c1-18-23(28-25(33-18)20-8-6-5-7-9-20)13-15-32-21-11-10-19-12-14-29(17-27(2,3)4)24(26(30)31)22(19)16-21;1-5(2,3)4/h5-11,16,24H,12-15,17H2,1-4H3,(H,30,31);(H2,1,2,3,4)
• InChIKey: MZNKYFOCALDTKS-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid?

The IUPAC name of 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid (CID 70024856) is 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid.

What is the SMILES notation for 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid?

The canonical SMILES for 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)C(C(=O)O)N(CC(C)(C)C)CC2.O=S(=O)(O)O.

What is the InChIKey of 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid?

The InChIKey is MZNKYFOCALDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4.H2O4S/c1-18-23(28-25(33-18)20-8-6-5-7-9-20)13-15-32-21-11-10-19-12-14-29(17-27(2,3)4)24(26(30)31)22(19)16-21;1-5(2,3)4/h5-11,16,24H,12-15,17H2,1-4H3,(H,30,31);(H2,1,2,3,4).

What are the key properties of 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid?

2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid has a molecular weight of 546.64 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid is sourced from PubChem (CID 70024856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).