tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate

C31H36N4O2 — CID 160837205

About tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate

tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate (PubChem CID 160837205) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate
• PubChem CID: 160837205
• Molecular Formula: C31H36N4O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.28
• IUPAC Name: tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate
• SMILES: CCCCc1nc2cnc3ccc(C#CCCCNC(=O)OC(C)(C)C)cc3c2n1Cc1ccccc1
• InChI: InChI=1S/C31H36N4O2/c1-5-6-16-28-34-27-21-33-26-18-17-23(13-11-8-12-19-32-30(36)37-31(2,3)4)20-25(26)29(27)35(28)22-24-14-9-7-10-15-24/h7,9-10,14-15,17-18,20-21H,5-6,8,12,16,19,22H2,1-4H3,(H,32,36)
• InChIKey: RZIYMAVHFDMLTG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate?

The IUPAC name of tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate (CID 160837205) is tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate is CCCCc1nc2cnc3ccc(C#CCCCNC(=O)OC(C)(C)C)cc3c2n1Cc1ccccc1.

What is the InChIKey of tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate?

The InChIKey is RZIYMAVHFDMLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-5-6-16-28-34-27-21-33-26-18-17-23(13-11-8-12-19-32-30(36)37-31(2,3)4)20-25(26)29(27)35(28)22-24-14-9-7-10-15-24/h7,9-10,14-15,17-18,20-21H,5-6,8,12,16,19,22H2,1-4H3,(H,32,36).

What are the key properties of tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate?

tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate has a molecular weight of 496.66 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate is sourced from PubChem (CID 160837205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).