N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C34H37FN4O7 — CID 135350241

IUPACN-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc(CCNC(=O)C(=O)Nc2ccc(Oc3ccnc4c(OC)c(OCC5CCNCC5)ccc34)c(F)c2)cc(OC)c1
InChIInChI=1S/C34H37FN4O7/c1-42-24-16-22(17-25(19-24)43-2)10-14-38-33(40)34(41)39-23-4-6-29(27(35)18-23)46-28-11-15-37-31-26(28)5-7-30(32(31)44-3)45-20-21-8-12-36-13-9-21/h4-7,11,15-19,21,36H,8-10,12-14,20H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyNKNBIBGURQFCDJ-UHFFFAOYSA-N
MW632.69 g/mol
LogP4.87
Rot. Bonds12

About N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 135350241) has the molecular formula C34H37FN4O7 and a molecular weight of 632.69 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
PubChem CID135350241
Molecular FormulaC34H37FN4O7
Molecular Weight632.69 g/mol
Exact Mass632.26
IUPAC NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc(CCNC(=O)C(=O)Nc2ccc(Oc3ccnc4c(OC)c(OCC5CCNCC5)ccc34)c(F)c2)cc(OC)c1
InChIInChI=1S/C34H37FN4O7/c1-42-24-16-22(17-25(19-24)43-2)10-14-38-33(40)34(41)39-23-4-6-29(27(35)18-23)46-28-11-15-37-31-26(28)5-7-30(32(31)44-3)45-20-21-8-12-36-13-9-21/h4-7,11,15-19,21,36H,8-10,12-14,20H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyNKNBIBGURQFCDJ-UHFFFAOYSA-N
XLogP4.87
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-(2-phenylethyl)oxamide
CID 135350055
N-(cyclopropylmethyl)-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350072
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350011
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide
CID 135350107
N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 135350119
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-phenacyloxamide
CID 135350103
N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 58830562
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide
CID 58830571
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-hexyloxamide
CID 143025998
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-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612189
N'-[3-fluoro-4-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 66669362

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 135350241) is N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc(CCNC(=O)C(=O)Nc2ccc(Oc3ccnc4c(OC)c(OCC5CCNCC5)ccc34)c(F)c2)cc(OC)c1.
What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The InChIKey is NKNBIBGURQFCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O7/c1-42-24-16-22(17-25(19-24)43-2)10-14-38-33(40)34(41)39-23-4-6-29(27(35)18-23)46-28-11-15-37-31-26(28)5-7-30(32(31)44-3)45-20-21-8-12-36-13-9-21/h4-7,11,15-19,21,36H,8-10,12-14,20H2,1-3H3,(H,38,40)(H,39,41).
What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 632.69 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 135350241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).