N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide

C33H35FN4O5 — CID 58830571

IUPACN'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C(=O)NCCc4cccc(C)c4)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C33H35FN4O5/c1-21-4-3-5-22(16-21)10-14-37-32(39)33(40)38-24-6-7-29(26(34)17-24)43-28-11-15-36-27-19-31(30(41-2)18-25(27)28)42-20-23-8-12-35-13-9-23/h3-7,11,15-19,23,35H,8-10,12-14,20H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyATASJNOGUCGHLC-UHFFFAOYSA-N
MW586.66 g/mol
LogP5.16
Rot. Bonds10

About N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide (PubChem CID 58830571) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide
PubChem CID58830571
Molecular FormulaC33H35FN4O5
Molecular Weight586.66 g/mol
Exact Mass586.26
IUPAC NameN'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C(=O)NCCc4cccc(C)c4)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C33H35FN4O5/c1-21-4-3-5-22(16-21)10-14-37-32(39)33(40)38-24-6-7-29(26(34)17-24)43-28-11-15-36-27-19-31(30(41-2)18-25(27)28)42-20-23-8-12-35-13-9-23/h3-7,11,15-19,23,35H,8-10,12-14,20H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyATASJNOGUCGHLC-UHFFFAOYSA-N
XLogP5.16
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 58830562
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 167073128
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-hexyloxamide
CID 143025998
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612189
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-(2-phenylethyl)oxamide
CID 135350055
N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350241
N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612150
N-(cyclopropylmethyl)-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350072
N-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 24967008
N-[2-(4-chlorophenyl)ethyl]-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]oxamide;oxamide
CID 69052259
3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyaniline
CID 67519530
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350011

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide?
The IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide (CID 58830571) is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide?
The canonical SMILES for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide is COc1cc2c(Oc3ccc(NC(=O)C(=O)NCCc4cccc(C)c4)cc3F)ccnc2cc1OCC1CCNCC1.
What is the InChIKey of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide?
The InChIKey is ATASJNOGUCGHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-21-4-3-5-22(16-21)10-14-37-32(39)33(40)38-24-6-7-29(26(34)17-24)43-28-11-15-36-27-19-31(30(41-2)18-25(27)28)42-20-23-8-12-35-13-9-23/h3-7,11,15-19,23,35H,8-10,12-14,20H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide?
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide has a molecular weight of 586.66 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide is sourced from PubChem (CID 58830571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).