methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate

C32H39N7O4 — CID 78005478

About methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate

methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate (PubChem CID 78005478) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
• PubChem CID: 78005478
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
• SMILES: CCCCN(CCCC)C(=O)c1cn(C)c(-c2ccc(C(=O)OC)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])n1
• InChI: InChI=1S/C32H39N7O4/c1-5-7-15-38(16-8-6-2)31(41)28-21-37(3)29(35-28)26-14-13-23(32(42)43-4)18-27(26)30(40)39-20-24-12-10-9-11-22(24)17-25(39)19-34-36-33/h9-14,18,21,25H,5-8,15-17,19-20H2,1-4H3
• InChIKey: OKULSIXVMIWCOC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 133.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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 methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?

The IUPAC name of methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate (CID 78005478) is methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate.

What is the SMILES notation for methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?

The canonical SMILES for methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate is CCCCN(CCCC)C(=O)c1cn(C)c(-c2ccc(C(=O)OC)cc2C(=O)N2Cc3ccccc3CC2CN=[N+]=[N-])n1.

What is the InChIKey of methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?

The InChIKey is OKULSIXVMIWCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-5-7-15-38(16-8-6-2)31(41)28-21-37(3)29(35-28)26-14-13-23(32(42)43-4)18-27(26)30(40)39-20-24-12-10-9-11-22(24)17-25(39)19-34-36-33/h9-14,18,21,25H,5-8,15-17,19-20H2,1-4H3.

What are the key properties of methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate?

methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate has a molecular weight of 585.71 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate is sourced from PubChem (CID 78005478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).