tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

C29H37N5O3 — CID 176656337

About tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate

tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (PubChem CID 176656337) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
• PubChem CID: 176656337
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
• SMILES: CCOCc1nc2c(N)nc3cc(Cc4ccccc4)ccc3c2n1CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H37N5O3/c1-5-36-19-24-33-25-26(34(24)16-10-9-15-31-28(35)37-29(2,3)4)22-14-13-21(18-23(22)32-27(25)30)17-20-11-7-6-8-12-20/h6-8,11-14,18H,5,9-10,15-17,19H2,1-4H3,(H2,30,32)(H,31,35)
• InChIKey: WXJVZGFDFDXFAS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate (CID 176656337) is tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is CCOCc1nc2c(N)nc3cc(Cc4ccccc4)ccc3c2n1CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?

The InChIKey is WXJVZGFDFDXFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-5-36-19-24-33-25-26(34(24)16-10-9-15-31-28(35)37-29(2,3)4)22-14-13-21(18-23(22)32-27(25)30)17-20-11-7-6-8-12-20/h6-8,11-14,18H,5,9-10,15-17,19H2,1-4H3,(H2,30,32)(H,31,35).

What are the key properties of tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate?

tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate has a molecular weight of 503.65 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate is sourced from PubChem (CID 176656337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).