[4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate

C40H38Cl2N6O7 — CID 177318284

About [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate

[4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate (PubChem CID 177318284) has the molecular formula C40H38Cl2N6O7 and a molecular weight of 785.69 g/mol. Its IUPAC name is [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate
• PubChem CID: 177318284
• Molecular Formula: C40H38Cl2N6O7
• Molecular Weight: 785.69 g/mol
• Exact Mass: 784.22
• IUPAC Name: [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)OCc1ccc(NC(=O)c2cc(Cl)cc(C3=CC(=O)C=CC3=O)c2Cl)cc1
• InChI: InChI=1S/C40H38Cl2N6O7/c1-4-53-21-33-47-35-36(27-7-5-6-8-31(27)46-37(35)43)48(33)22-40(2,3)55-16-15-44-39(52)54-20-23-9-11-25(12-10-23)45-38(51)30-18-24(41)17-29(34(30)42)28-19-26(49)13-14-32(28)50/h5-14,17-19H,4,15-16,20-22H2,1-3H3,(H2,43,46)(H,44,52)(H,45,51)
• InChIKey: WCSRKTZFZYSUBZ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.69
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

The IUPAC name of [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate (CID 177318284) is [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate.

What is the SMILES notation for [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

The canonical SMILES for [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate is CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)OCc1ccc(NC(=O)c2cc(Cl)cc(C3=CC(=O)C=CC3=O)c2Cl)cc1.

What is the InChIKey of [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

The InChIKey is WCSRKTZFZYSUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl2N6O7/c1-4-53-21-33-47-35-36(27-7-5-6-8-31(27)46-37(35)43)48(33)22-40(2,3)55-16-15-44-39(52)54-20-23-9-11-25(12-10-23)45-38(51)30-18-24(41)17-29(34(30)42)28-19-26(49)13-14-32(28)50/h5-14,17-19H,4,15-16,20-22H2,1-3H3,(H2,43,46)(H,44,52)(H,45,51).

What are the key properties of [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

[4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate has a molecular weight of 785.69 g/mol, XLogP of 7.08, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2,5-dichloro-3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 177318284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).