7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one

C38H38N4O3 — CID 58304322

IUPAC7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one
SMILESNc1nc2cc(OCc3ccccc3)ccc2c2c1nc(CCCCCC(=O)Cc1ccccc1)n2CCOc1ccccc1
InChIInChI=1S/C38H38N4O3/c39-38-36-37(33-22-21-32(26-34(33)40-38)45-27-29-15-7-2-8-16-29)42(23-24-44-31-18-10-4-11-19-31)35(41-36)20-12-3-9-17-30(43)25-28-13-5-1-6-14-28/h1-2,4-8,10-11,13-16,18-19,21-22,26H,3,9,12,17,20,23-25,27H2,(H2,39,40)
InChIKeyWSMFSACGWYBFLF-UHFFFAOYSA-N
MW598.75 g/mol
LogP7.74
Rot. Bonds15

About 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one

7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one (PubChem CID 58304322) has the molecular formula C38H38N4O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one.

Molecular Properties

Compound Name7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one
PubChem CID58304322
Molecular FormulaC38H38N4O3
Molecular Weight598.75 g/mol
Exact Mass598.29
IUPAC Name7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one
SMILESNc1nc2cc(OCc3ccccc3)ccc2c2c1nc(CCCCCC(=O)Cc1ccccc1)n2CCOc1ccccc1
InChIInChI=1S/C38H38N4O3/c39-38-36-37(33-22-21-32(26-34(33)40-38)45-27-29-15-7-2-8-16-29)42(23-24-44-31-18-10-4-11-19-31)35(41-36)20-12-3-9-17-30(43)25-28-13-5-1-6-14-28/h1-2,4-8,10-11,13-16,18-19,21-22,26H,3,9,12,17,20,23-25,27H2,(H2,39,40)
InChIKeyWSMFSACGWYBFLF-UHFFFAOYSA-N
XLogP7.74
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one with MolForge

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Related Compounds

4-[4-amino-2-(2-hydroxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-1-yl]butylurea
CID 143012819
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323
1-(3-aminobutyl)-2-(3-phenoxypropyl)imidazo[4,5-c]quinolin-4-amine
CID 22344427
N-[3-[4-amino-2-(3-phenoxypropyl)imidazo[4,5-c]quinolin-1-yl]propyl]methanesulfonamide
CID 10411609
1-[4-(4-amino-2-ethyl-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)butyl]-1-phenylurea
CID 68970171
2-(2-methoxyethyl)-1-(2-methylpropyl)-7-(2-pyrrol-1-ylethoxy)imidazo[4,5-c]quinolin-4-amine
CID 143012822
(2,3,5,6-tetrafluorophenyl) 12-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-7-oxododecanoate
CID 158477509
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylmethoxyacetamide
CID 20608837
2-[2-(chloromethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-1-yl]ethyl carbamate
CID 175245681
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 163909468
[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenyl] acetate
CID 67227981

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one?
The IUPAC name of 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one (CID 58304322) is 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one.
What is the SMILES notation for 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one?
The canonical SMILES for 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one is Nc1nc2cc(OCc3ccccc3)ccc2c2c1nc(CCCCCC(=O)Cc1ccccc1)n2CCOc1ccccc1.
What is the InChIKey of 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one?
The InChIKey is WSMFSACGWYBFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O3/c39-38-36-37(33-22-21-32(26-34(33)40-38)45-27-29-15-7-2-8-16-29)42(23-24-44-31-18-10-4-11-19-31)35(41-36)20-12-3-9-17-30(43)25-28-13-5-1-6-14-28/h1-2,4-8,10-11,13-16,18-19,21-22,26H,3,9,12,17,20,23-25,27H2,(H2,39,40).
What are the key properties of 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one?
7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one has a molecular weight of 598.75 g/mol, XLogP of 7.74, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-1-(2-phenoxyethyl)-7-phenylmethoxyimidazo[4,5-c]quinolin-2-yl]-1-phenylheptan-2-one is sourced from PubChem (CID 58304322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).