tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C26H36N6O5 — CID 126651386

About tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 126651386) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 126651386
• Molecular Formula: C26H36N6O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CCOCc1nc2cnc3ccccc3c2n1CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N6O5/c1-8-35-16-20-29-19-15-28-18-12-10-9-11-17(18)21(19)32(20)14-13-27-22(30-23(33)36-25(2,3)4)31-24(34)37-26(5,6)7/h9-12,15H,8,13-14,16H2,1-7H3,(H2,27,30,31,33,34)
• InChIKey: NGDKUUKZYUHQGJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 126651386) is tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CCOCc1nc2cnc3ccccc3c2n1CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is NGDKUUKZYUHQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-8-35-16-20-29-19-15-28-18-12-10-9-11-17(18)21(19)32(20)14-13-27-22(30-23(33)36-25(2,3)4)31-24(34)37-26(5,6)7/h9-12,15H,8,13-14,16H2,1-7H3,(H2,27,30,31,33,34).

What are the key properties of tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[2-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 126651386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).