tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

C30H37N7O3 — CID 155420723

About tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (PubChem CID 155420723) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
• PubChem CID: 155420723
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
• SMILES: [H]/N=C/C=C(\N)c1ccc2c(c1)nc(N)c1nc(CN(CC)C(=O)OC(C)(C)C)n(CCOCc3ccccc3)c12
• InChI: InChI=1S/C30H37N7O3/c1-5-36(29(38)40-30(2,3)4)18-25-35-26-27(37(25)15-16-39-19-20-9-7-6-8-10-20)22-12-11-21(23(32)13-14-31)17-24(22)34-28(26)33/h6-14,17,31H,5,15-16,18-19,32H2,1-4H3,(H2,33,34)/b23-13-,31-14+
• InChIKey: CXSWDJKCYMZBRO-NMPUEBAJSA-N
• XLogP: 5.09
• TPSA: 145.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (CID 155420723) is tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is [H]/N=C/C=C(\N)c1ccc2c(c1)nc(N)c1nc(CN(CC)C(=O)OC(C)(C)C)n(CCOCc3ccccc3)c12.

What is the InChIKey of tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

The InChIKey is CXSWDJKCYMZBRO-NMPUEBAJSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-5-36(29(38)40-30(2,3)4)18-25-35-26-27(37(25)15-16-39-19-20-9-7-6-8-10-20)22-12-11-21(23(32)13-14-31)17-24(22)34-28(26)33/h6-14,17,31H,5,15-16,18-19,32H2,1-4H3,(H2,33,34)/b23-13-,31-14+.

What are the key properties of tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?

tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 543.67 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-amino-7-[(Z)-1-amino-3-iminoprop-1-enyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 155420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).