3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid

C34H34N6O5 — CID 71062413

About 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid

3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid (PubChem CID 71062413) has the molecular formula C34H34N6O5 and a molecular weight of 606.68 g/mol. Its IUPAC name is 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid
• PubChem CID: 71062413
• Molecular Formula: C34H34N6O5
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.26
• IUPAC Name: 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid
• SMILES: CCCCc1c(-c2cc(C(=O)O)cc(C(=O)N3Cc4ccccc4CC3CN=[N+]=[N-])c2)c(C(=O)OCC)nn1-c1ccccc1
• InChI: InChI=1S/C34H34N6O5/c1-3-5-15-29-30(31(34(44)45-4-2)37-40(29)27-13-7-6-8-14-27)24-16-25(18-26(17-24)33(42)43)32(41)39-21-23-12-10-9-11-22(23)19-28(39)20-36-38-35/h6-14,16-18,28H,3-5,15,19-21H2,1-2H3,(H,42,43)
• InChIKey: ZMSVIKILMATQPE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 150.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid?

The IUPAC name of 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid (CID 71062413) is 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid.

What is the SMILES notation for 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid?

The canonical SMILES for 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid is CCCCc1c(-c2cc(C(=O)O)cc(C(=O)N3Cc4ccccc4CC3CN=[N+]=[N-])c2)c(C(=O)OCC)nn1-c1ccccc1.

What is the InChIKey of 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid?

The InChIKey is ZMSVIKILMATQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O5/c1-3-5-15-29-30(31(34(44)45-4-2)37-40(29)27-13-7-6-8-14-27)24-16-25(18-26(17-24)33(42)43)32(41)39-21-23-12-10-9-11-22(23)19-28(39)20-36-38-35/h6-14,16-18,28H,3-5,15,19-21H2,1-2H3,(H,42,43).

What are the key properties of 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid?

3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid has a molecular weight of 606.68 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-(5-butyl-3-ethoxycarbonyl-1-phenylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 71062413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).