tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate

C24H31N7O2 — CID 177290896

About tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate

tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate (PubChem CID 177290896) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate
• PubChem CID: 177290896
• Molecular Formula: C24H31N7O2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.25
• IUPAC Name: tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate
• SMILES: CCCCc1nc2c(N=[N+]=[N-])nc3ccccc3c2n1C/C(C)=C/CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31N7O2/c1-6-7-12-19-28-20-21(17-10-8-9-11-18(17)27-22(20)29-30-25)31(19)15-16(2)13-14-26-23(32)33-24(3,4)5/h8-11,13H,6-7,12,14-15H2,1-5H3,(H,26,32)/b16-13+
• InChIKey: MJDVWADIMJZZPG-DTQAZKPQSA-N
• XLogP: 6.34
• TPSA: 117.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate (CID 177290896) is tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate is CCCCc1nc2c(N=[N+]=[N-])nc3ccccc3c2n1C/C(C)=C/CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate?

The InChIKey is MJDVWADIMJZZPG-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-6-7-12-19-28-20-21(17-10-8-9-11-18(17)27-22(20)29-30-25)31(19)15-16(2)13-14-26-23(32)33-24(3,4)5/h8-11,13H,6-7,12,14-15H2,1-5H3,(H,26,32)/b16-13+.

What are the key properties of tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate?

tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate has a molecular weight of 449.56 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-(4-azido-2-butylimidazo[4,5-c]quinolin-1-yl)-3-methylbut-2-enyl]carbamate is sourced from PubChem (CID 177290896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).