3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one

C27H33N5O3 — CID 58294735

IUPAC3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCNCc1cccc(OC(C)(C)C(C)=O)c1
InChIInChI=1S/C27H33N5O3/c1-18(33)27(2,3)35-20-9-7-8-19(16-20)17-29-13-14-32-23(12-15-34-4)31-24-25(32)21-10-5-6-11-22(21)30-26(24)28/h5-11,16,29H,12-15,17H2,1-4H3,(H2,28,30)
InChIKeyKYEROVPWMIVRGS-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.89
Rot. Bonds11

About 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one

3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one (PubChem CID 58294735) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one
PubChem CID58294735
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCNCc1cccc(OC(C)(C)C(C)=O)c1
InChIInChI=1S/C27H33N5O3/c1-18(33)27(2,3)35-20-9-7-8-19(16-20)17-29-13-14-32-23(12-15-34-4)31-24-25(32)21-10-5-6-11-22(21)30-26(24)28/h5-11,16,29H,12-15,17H2,1-4H3,(H2,28,30)
InChIKeyKYEROVPWMIVRGS-UHFFFAOYSA-N
XLogP3.89
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 67227454
[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenyl] acetate
CID 67227981
ethyl 2-[3-[[3-[4-amino-2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenoxy]-2-methylpropanoate
CID 67222607
N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide
CID 58294728
N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]ethane-1,2-diamine;carbon dioxide
CID 159860879
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 20714058
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen
CID 162183695
N'-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N,N-dimethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine;carbon dioxide
CID 162130164
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea
CID 23497578
ethyl 1-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-(2-chloroacetyl)amino]methyl]phenoxy]cyclobutane-1-carboxylate
CID 58294700
2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
CID 67227404
2-[3-[[acetyl-[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-(diethylamino)azaniumyl]methyl]phenoxy]acetate
CID 87316531

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one (CID 58294735) is 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one is COCCc1nc2c(N)nc3ccccc3c2n1CCNCc1cccc(OC(C)(C)C(C)=O)c1.
What is the InChIKey of 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one?
The InChIKey is KYEROVPWMIVRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18(33)27(2,3)35-20-9-7-8-19(16-20)17-29-13-14-32-23(12-15-34-4)31-24-25(32)21-10-5-6-11-22(21)30-26(24)28/h5-11,16,29H,12-15,17H2,1-4H3,(H2,28,30).
What are the key properties of 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one?
3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one has a molecular weight of 475.59 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 58294735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).