tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

C29H39ClN4O2 — CID 178085262

About tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 178085262) has the molecular formula C29H39ClN4O2 and a molecular weight of 511.11 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• PubChem CID: 178085262
• Molecular Formula: C29H39ClN4O2
• Molecular Weight: 511.11 g/mol
• Exact Mass: 510.28
• IUPAC Name: tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• SMILES: CCCCc1nc2c(Cl)nc3ccccc3c2n1CC12CCC(CNC(=O)OC(C)(C)C)(CC1)CC2
• InChI: InChI=1S/C29H39ClN4O2/c1-5-6-11-22-33-23-24(20-9-7-8-10-21(20)32-25(23)30)34(22)19-29-15-12-28(13-16-29,14-17-29)18-31-26(35)36-27(2,3)4/h7-10H,5-6,11-19H2,1-4H3,(H,31,35)
• InChIKey: ULVHSFFMNSQXDA-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.11
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 178085262) is tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CCCCc1nc2c(Cl)nc3ccccc3c2n1CC12CCC(CNC(=O)OC(C)(C)C)(CC1)CC2.

What is the InChIKey of tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The InChIKey is ULVHSFFMNSQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O2/c1-5-6-11-22-33-23-24(20-9-7-8-10-21(20)32-25(23)30)34(22)19-29-15-12-28(13-16-29,14-17-29)18-31-26(35)36-27(2,3)4/h7-10H,5-6,11-19H2,1-4H3,(H,31,35).

What are the key properties of tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 511.11 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 178085262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).