N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

C42H41FN4O5 — CID 71697782

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C42H41FN4O5/c1-27-16-20-47(21-17-27)19-6-22-51-41-26-37-33(25-40(41)50-3)38(15-18-44-37)52-39-14-11-29(23-34(39)43)45-42(48)32-24-36(28-9-12-30(49-2)13-10-28)46-35-8-5-4-7-31(32)35/h4-5,7-15,18,23-27H,6,16-17,19-22H2,1-3H3,(H,45,48)
InChIKeyPUOTWPJGGKRXRB-UHFFFAOYSA-N
MW700.81 g/mol
LogP9.15
Rot. Bonds12

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71697782) has the molecular formula C42H41FN4O5 and a molecular weight of 700.81 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID71697782
Molecular FormulaC42H41FN4O5
Molecular Weight700.81 g/mol
Exact Mass700.31
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C42H41FN4O5/c1-27-16-20-47(21-17-27)19-6-22-51-41-26-37-33(25-40(41)50-3)38(15-18-44-37)52-39-14-11-29(23-34(39)43)45-42(48)32-24-36(28-9-12-30(49-2)13-10-28)46-35-8-5-4-7-31(32)35/h4-5,7-15,18,23-27H,6,16-17,19-22H2,1-3H3,(H,45,48)
InChIKeyPUOTWPJGGKRXRB-UHFFFAOYSA-N
XLogP9.15
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide with MolForge

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Related Compounds

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CID 11554659
N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
CID 56604907
2-Benzyl-5-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-3-Methylpyrimidin-4(3h)-One
CID 11650194
2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
CID 11857432

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 71697782) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is PUOTWPJGGKRXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN4O5/c1-27-16-20-47(21-17-27)19-6-22-51-41-26-37-33(25-40(41)50-3)38(15-18-44-37)52-39-14-11-29(23-34(39)43)45-42(48)32-24-36(28-9-12-30(49-2)13-10-28)46-35-8-5-4-7-31(32)35/h4-5,7-15,18,23-27H,6,16-17,19-22H2,1-3H3,(H,45,48).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 700.81 g/mol, XLogP of 9.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).