3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C28H27N5O5 — CID 135263956

About 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135263956) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 135263956
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
• SMILES: CCn1nnc2c(C)c(C(CC(=O)O)c3cc4c(c([N+](=O)[O-])c3)CCN(C(=O)c3ccccc3)C4)ccc21
• InChI: InChI=1S/C28H27N5O5/c1-3-32-24-10-9-21(17(2)27(24)29-30-32)23(15-26(34)35)19-13-20-16-31(28(36)18-7-5-4-6-8-18)12-11-22(20)25(14-19)33(37)38/h4-10,13-14,23H,3,11-12,15-16H2,1-2H3,(H,34,35)
• InChIKey: BWQOZDCZTAROBM-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 131.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135263956) is 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3cc4c(c([N+](=O)[O-])c3)CCN(C(=O)c3ccccc3)C4)ccc21.

What is the InChIKey of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is BWQOZDCZTAROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-3-32-24-10-9-21(17(2)27(24)29-30-32)23(15-26(34)35)19-13-20-16-31(28(36)18-7-5-4-6-8-18)12-11-22(20)25(14-19)33(37)38/h4-10,13-14,23H,3,11-12,15-16H2,1-2H3,(H,34,35).

What are the key properties of 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 513.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135263956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).